To improve the efficiency of the carbon dioxide cycling process and to reduce the regeneration energy consumption, a sterically hindered amine of 2-amino-2-methyl-1- propranol (AMP) was investigated to determine its...To improve the efficiency of the carbon dioxide cycling process and to reduce the regeneration energy consumption, a sterically hindered amine of 2-amino-2-methyl-1- propranol (AMP) was investigated to determine its regeneration behavior as a CO2 absorbent. The CO2 absorption and amine regeneration characteristics were experimentally examined under various operating conditions. The regeneration efficiency increased from 86.2% to 98.3% during the temperature range of 358 to 403 K. The most suitable regeneration temperature for AMP was 383 K, in this experiment condition, and the regeneration efficiency of absorption/regeneration runs descended from 98.3% to 94.0%. A number of heat-stable salts (HSS) could cause a reduction in CO2 absorption capacity and regeneration efficiency. The results indicated that aqueous AMP was easier to regenerate with less loss of absorption capacity than other amines, such as, monoethanolamine (MEA), diethanolamine (DEA), diethylenetriamine (DETA), and N-methyldiethanolamine (MDEA).展开更多
Two coordination polymers constructed from 3,4-thiophenedicarboxylic acid and bis(2-methyl imidazole) ligands, namely, {[Cd2(tdc)2(bip)2]·7H20}n (1) and [Cd(tdc)(bib)]n (2) (Hgtdc = 3,4-thiophenedi...Two coordination polymers constructed from 3,4-thiophenedicarboxylic acid and bis(2-methyl imidazole) ligands, namely, {[Cd2(tdc)2(bip)2]·7H20}n (1) and [Cd(tdc)(bib)]n (2) (Hgtdc = 3,4-thiophenedicarboxylic acid, bip = 1,3-bis-(imidazol-2-methyl)propane and bib = 1,4-bis(imidazol-2-methyl)butane), have been synthesized and structurally characterized by single-crystal X-ray diffraction. Structural analyses reveal that 1 exhibits a two-dimensional (2D) layered network with 3-connected (6,3) topology, which is further connected into a three- dimensional (3D) supramolecular structure by intermolecular hydrogen bonds. However, 2 features a 2D network which can be rationalized as a 4-connected sql net. The results indicate the subtle difference of auxiliary bis(imidazol-2-methyl) ligands may lead to diverse architectures. Moreover, they exhibit luminescence emission in the solid state at room temperature.展开更多
The title complex [Na(H2MIA-)(H2O)](1,H3MIA = 2-methyl-1H-imidazole-4,5-dicarboxylic acid) has been synthesized by hydrothermal synthesis and structurally characterized by X-ray crystallography.Compound 1 crysta...The title complex [Na(H2MIA-)(H2O)](1,H3MIA = 2-methyl-1H-imidazole-4,5-dicarboxylic acid) has been synthesized by hydrothermal synthesis and structurally characterized by X-ray crystallography.Compound 1 crystallizes in orthorhombic,space group ibam with a = 14.4737(19),b = 17.553(2),c = 6.5285(9),V = 1658.6(4) 3,C6H7N2NaO5,Mr = 210.12,Z = 8,Dc = 1.675 g/cm3,F(000) = 864,μ = 0.188 mm-1,λ(MoKα) = 0.071073 ,R = 0.0383 and wR = 0.0987 for 1046 observed reflections(I 2σ(I)).In the structure of 1,each coordination water coordinates with two Na(I) ions at the same time and links the neighboring Na(I) ions to form a one-dimensional Na(I)-water chain.Each H2MIA-ligand links the neighboring Na(I) of Na(I)-water chain to form a novel two-dimensional supramolecular network.The 2-D network is stabilized by O-H…N hydrogen bonds and π-π interaction.The 2D network is further linked via O-H…O hydrogen bonds to yield a three-dimensional framework.展开更多
In this study, the LLE data of ternary system(water + 1,6-diaminohexane + 2-methyl-1-propanol) and(water +1,6-diaminohexane + 3-methyl-1-butanol) were measured at 293.15, 303.15 and 313.15 K under atmospheric pressure...In this study, the LLE data of ternary system(water + 1,6-diaminohexane + 2-methyl-1-propanol) and(water +1,6-diaminohexane + 3-methyl-1-butanol) were measured at 293.15, 303.15 and 313.15 K under atmospheric pressure. Reliability of the experimental tie-line data was checked by empirical Hand, Othmer-Tobias and Bachman equations. Distribution coefficient(D) and selectivity(S) were calculated in order to investigate capability of the studied organic solvents for 1,6-diaminohexane extraction. The high values of separation factors demonstrated that 2-methyl-1-propanol and 3-methyl-1-butanol were applicable for this purpose. The experimental data were correlated by nonrandom two-liquid(NRTL) and universal quasi-chemical(UNIQUAC) models.The percent-root-mean-square deviation(RMSD) values for NRTL and UNIQUAC models were less than 0.15,which indicated that the experimental data have been sufficiently correlated.展开更多
The reaction mechanism of o-aminophenol, acetic acid and phosphorus oxytrichloride in one-pot to form 2-methyl benzoxazole was studied by density functional theory. The geometries of the reactants, transition states, ...The reaction mechanism of o-aminophenol, acetic acid and phosphorus oxytrichloride in one-pot to form 2-methyl benzoxazole was studied by density functional theory. The geometries of the reactants, transition states, intermediates and products were optimized at the GGA/PW91/DNP level. Vibration analysis was carried out to confirm the transition state structure. Two possible reaction pathways were investigated in this study. The result indicates that the reaction Re→TS1→IM1→TSA2→IMA2→TSA3→IMA3→TSA4→IMA4→TSA5→P2 is the main pathway, the activation energy of which is the lowest. Re→TS1→IM1 is the rate-limiting step, with the activation energy being 221.54 kJ·mol^(-1) and the reaction heat being 10.06 kJ·mol^(-1). The dominant product predicted theoretically is in agreement with the experiment results.展开更多
The interaction of N-(2-methyl thiophenyl)-2-hydroxy-1-naphthaldimine (NMTHN) with tin dioxide nanoparticles (SnO2 NPs) has been investigated by spectroscopic tools such as absorption and fluorescence spectroscopy. Ab...The interaction of N-(2-methyl thiophenyl)-2-hydroxy-1-naphthaldimine (NMTHN) with tin dioxide nanoparticles (SnO2 NPs) has been investigated by spectroscopic tools such as absorption and fluorescence spectroscopy. Absorption spectroscopy reveals the formation of ground state complex. Fluorescence spectroscopy has been used to study the signatures of fluorescence quenching. SnO2 NPs are found to quench the intrinsic fluorescence of NMTHN via static and dynamic quenching. The deviation from linearity in the Stern-Volmer plot has been observed.展开更多
Introduction Electron transfer oxidation of DNA by triplet artificial photonuclease reveals a bright prospect of its application in biology and medicine. Both molecular orbital calculation and laser experiments have ...Introduction Electron transfer oxidation of DNA by triplet artificial photonuclease reveals a bright prospect of its application in biology and medicine. Both molecular orbital calculation and laser experiments have indicated that the homo guanine sequence should be the final localization site of photoexcited hole via long range migration within DNA. However, the direct observation of the produced ion pairs of biomolecules especially the stabilized radical cation DNA or its components is hampered by the overwhelming transient absorption of protonated radical anion of photosensitizers, such as 2-methyl-1,4-naphthaguinonel (MQ).展开更多
It was successfully synthesized liquid crystal monomer acrylate that conjugated with two mesogens were cholesterol and p-hydroxyphenyl-2-methyl Butanoat which called MA (monomer cholesteryl acrylate) and monomer (S...It was successfully synthesized liquid crystal monomer acrylate that conjugated with two mesogens were cholesterol and p-hydroxyphenyl-2-methyl Butanoat which called MA (monomer cholesteryl acrylate) and monomer (S)-(+)-4-(2-Methyl butanoat-l-butyloxy) phenyl 4-[1-(propenoyloxy) butyloxy] benzoate (MB). Two monomers were characterized by DSC (differential scanning calorimetry), POM (polarization optical microscopy) and XRD (X-ray diffraction). Mesophase temperatures of MA and MB are 81.28 ~C and 54.36~C, respectively. Textures analysis by POM shows that MA was oily streak and MB was schlieren. XRD pattern shows the strongest three peaks of MA at room temperature which are (20, deg): 2.7153, 5.2992 and 18.8500. The Strongest three peaks of MB at room temperature are (20, deg): 9.1726, 9.7707 and 12.5389. XRD pattern of MA and MB at mesophase and above mesophase temperature that each peaks disappear.展开更多
The terpolymer of itaconic acid, acrylamide and 2-acrylamido-2-methyl-1-propane sulfonic acid was synthesized through the free-radical polymerization. The IR spectra confirmed that there was no olefinic band, while th...The terpolymer of itaconic acid, acrylamide and 2-acrylamido-2-methyl-1-propane sulfonic acid was synthesized through the free-radical polymerization. The IR spectra confirmed that there was no olefinic band, while the TGA results revealed that the terpolymer was of high thermal stability.展开更多
The tris[(2-methyl-2-phenyl)propyl](2,4-dinitro-phenolato)tin was synthesized by the reaction of bis[tri(2-methyl-2-phenyl)propyltin] oxide with 2,4-dinitrophenol. The compound was characterized by IR, 1H NMR sp...The tris[(2-methyl-2-phenyl)propyl](2,4-dinitro-phenolato)tin was synthesized by the reaction of bis[tri(2-methyl-2-phenyl)propyltin] oxide with 2,4-dinitrophenol. The compound was characterized by IR, 1H NMR spectra and elemental analysis. The crystal structure has been determined by X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/n with a = 0.9649(0), b = 1.0087(8), c = 3.4867(4) nm, β = 90.965(7) , Z = 4, V = 3.3933(7) nm3, Dc = 1.369 Mg·m-3, (MoKa) = 0.796 mm-1, F(000) = 1440, R = 0.0345 and wR = 0.0821. The tin atom has a distorted tetrahedral geometry. The 2D network structure of the complex is formed by hydrogen bonds and π-π effects. The stabilities, orbital energies and composition characteristics of some frontier molecular orbitals of the complexes have been investigated with the aid of G98W software.展开更多
2-Acrylamido-2-methyl-1-propanesulfonic acid (AMPS), and maleic acid (MA) copolymerized with different feed ratios using N,N-dimethylformamide as a solvent and benzoyl peroxide (Bz2O2) as an initiator at 70℃. S...2-Acrylamido-2-methyl-1-propanesulfonic acid (AMPS), and maleic acid (MA) copolymerized with different feed ratios using N,N-dimethylformamide as a solvent and benzoyl peroxide (Bz2O2) as an initiator at 70℃. Structure and composition of copolymers for a wide range of monomer feed were determined by elemental analysis (content of N for AMPS-units). Monomer reactivity ratios for AMPS (M1)-MA (M2) pair were determined by the application of conventional linearization methods such as Fineman-Ross (F-R), Kelen-Tudos(KT) and Extended Kelen-Tudos (EKT) and a nonlinear error invariable model method using a computer program RREVM. The characterizations were done by Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC) thermal gravimetry analysis (TGA), and and X-ray diffraction. The antimicrobial effects of polymers were also tested on various bacteria, and yeast.展开更多
A metal-organic coordination polymer, [Cd(C15H10N4)(C6H8O4)]2n (1, C15H10N4: 2-methyl-pyrazino-[2,3-f][1,10]-phenanthroline (mpphen), C6H8O4: adipate), was synthesized via hydrothermal synthesis. The polymer...A metal-organic coordination polymer, [Cd(C15H10N4)(C6H8O4)]2n (1, C15H10N4: 2-methyl-pyrazino-[2,3-f][1,10]-phenanthroline (mpphen), C6H8O4: adipate), was synthesized via hydrothermal synthesis. The polymer was characterized by elemental analysis, IR, TG and single-crystal X-ray diffraction. X-ray diffraction shows that 1 is a cadmium polymer constructed by adipate-bridged dmuclear clusters, and each adipate connects two clusters to form a two-dimen- sional planar structure. Crystal data for 1: monoclinic, space group C2/c, a = 22.403(9), b = 16.039(6), c = 13.808(6) A, β= 125.262(6)°, V = 4051(3) A3, Mr = 502.79, Dc = 1.649 g/eraa, μ(MoKa) = 1.114 mm^-1, F(000) = 2016, Z = 8, the final R = 0.0509 and wR = 0.1054 for 1509 observed reflections (I 〉 2σ(I)).展开更多
<span style="font-family:Verdana;">Coordination compounds of 3-hydroxy-2-methyl-4</span><i><span style="font-family:Verdana;">H</span></i><span style="fo...<span style="font-family:Verdana;">Coordination compounds of 3-hydroxy-2-methyl-4</span><i><span style="font-family:Verdana;">H</span></i><span style="font-family:Verdana;">-pyran-4-one with </span><span style="font-family:Verdana;">iron(III), cobat(III) and chromium(III) were synthesized with M:L (1:2)</span><span style="font-family:Verdana;">. Mixed ligand coordination compounds of 3-hydroxy-2-methyl-4</span><i><span style="font-family:Verdana;">H</span></i><span style="font-family:Verdana;">-pyran-4-one and 1,2-diaminocyclohexane using the same metal ions were also synthesized </span><b><span style="font-family:Verdana;">M:L1</span></b><span style="font-family:Verdana;">:</span><b><span style="font-family:Verdana;">L2</span></b><span style="font-family:Verdana;"> (1:1:1) where </span><b><span style="font-family:Verdana;">L1</span></b><span style="font-family:Verdana;"> is 3-hydroxy-2-methyl-4</span><i><span style="font-family:Verdana;">H</span></i><span style="font-family:Verdana;">-pyran-4-one and </span><b><span style="font-family:Verdana;">L2</span></b><span style="font-family:Verdana;"> is 1,2-diaminocyclohexane. The coordination compounds obtained were characterized using electronic and infrared spectral analyses, magnetic susceptibility and percentage metal analysis. They were also evaluated for their cytotoxic and antioxidant activities. The result obtained suggested that octahedral geometry was obtained for all the compounds, as a result of additional two molecules of the solvent coordinated to the metal ions. Both the primary and secondary ligands coordinated in a bidentate fashion. The synthesized compounds exhibited moderate cytotoxicity, although none was as active as the standard. The cobalt(III) mixed ligand complex elicited the highest activity. The synthesized compounds all exhibited good to moderate antioxidant activity.</span>展开更多
Hydrogels of dimethylaminoethyl acrylate methyl chloride quaternary salt (Q9) have been synthesized with different monomer ratio by copolymerization of this poorly studied monomer either with acrylic acid or with 2-me...Hydrogels of dimethylaminoethyl acrylate methyl chloride quaternary salt (Q9) have been synthesized with different monomer ratio by copolymerization of this poorly studied monomer either with acrylic acid or with 2-methylene bu-tane-1,4-dioic acid. Hydrogel swelling was measured as a function of the composition of the hydrogel and of the crosslinking agent ratio. High values of swelling have been obtained at very high crosslinking values (【14 wt %) and the equilibrium swelling was reached at very low time (less than 15 minutes). The swelling isotherms consisted of a steep initial portion and then levelled off as asymptotically to the equilibrium swelling limit. The experimental data suggest clearly that the swelling process obeys second-order kinetics. According to this, the kinetics rate constant and the equilibrium water content were determined at different comonomer composition and crosslinker concentration. The calculated kinetic constants ranged from 0.48 to 3.76 ×10-2 min-1 for poly (acrylic acid-co-Q9) hydrogels and from 0.68 to 4.0 ×10-2 min-1 for poly (2-methylene butane-1,4-dioic acid-co-Q9) hydrogels depending on the hydrogels composition. The diffusion process was evaluated for each hydrogel showing a non-Fickian type diffusion. In all cases was observed a considerable increase in diffusion coefficient as Q9 content increases.展开更多
One of the most common taste and odour compounds (TOCs) in drinking water is 2-methylisobor- neol (2-MIB) which cannot be readily removed by conventional water treatments. Four bacterial strains for degrading 2-MI...One of the most common taste and odour compounds (TOCs) in drinking water is 2-methylisobor- neol (2-MIB) which cannot be readily removed by conventional water treatments. Four bacterial strains for degrading 2-MIB were isolated from the surface of a biological activated carbon filter, and were characterized as Micrococcus spp., Flavobacterium spp., Brevibacterium spp. and Pseudomonas spp. based on 16S rRNA analysis. The removal efficiencies of 2-MIB with initial concentra- tions of 515 ng.L i were 98.4%, 96.3%, 95.0%, and 92.8% for Micrococcus spp., Flavobacterium spp., Brevibacter- ium spp. and Pseudomonas spp., respectively. These removal efficiencies were slightly higher than those with initial concentration at 4.2 mg. L~ (86.1%, 84.4%, 86.7% and 86.0%, respectively). The kinetic model showed that biodegradation of 2-MIB at an initial dose of 4.2 mg. L1 was a pseudo-first-order reaction, with rate constants of 0.287, 0.277, 0.281, and 0.294d-1, respectively. These degraders decomposed 2-MIB to form 2-methylenebor- nane and 2-methyl-2-bornane as the products.展开更多
Problems due to the taste and odor in drinking water are common in treatment facilities around the world. Taste and odor are perceived by the public as the primary indicators of the safely and acceptability of drinkin...Problems due to the taste and odor in drinking water are common in treatment facilities around the world. Taste and odor are perceived by the public as the primary indicators of the safely and acceptability of drinking water and are mainly caused by the presence of two semi-volatile compounds - 2-methyl isobomeol (MIB) and geosmin. A review of these two taste and odor causing compounds in drinking water is presented. The sources for the formation of these compounds in water are discussed alongwith the health and regulatory implications. The recent developments in the analysis of MIB/geosmin in water which have allowed for rapid measurements in the nanogram per liter concentrations are also discussed. This review focuses on the relevant treatment alternatives, that are described in detail with emphasis on their respective advantages and problems associated with their implementation in a full- scale facility. Conventional treatment processes in water treatment plants, such as coagulation, sedimentation and chlorination have been found to be ineffective for removal of M1B/geosmin. Studies have shown powdered activated carbon, ozonation and biofiltration to be effective in treatment of these two compounds. Although some of these technologies are more effective and show more promise than the others, much work remains to be done to optimize these technologies so that they can be retrofitted or installed with minimal impact on the overall operation and effectiveness of the treatment system.展开更多
We cloned and analyzed the two genes of the 1-hydroxy-2-methyl-2-(E)-butenyl-4-diphosphate reductase(HDR) gene family from Huperzia serrate.The two transcripts coding HDR,named Hs HDR1 and Hs HDR2,were discovered in t...We cloned and analyzed the two genes of the 1-hydroxy-2-methyl-2-(E)-butenyl-4-diphosphate reductase(HDR) gene family from Huperzia serrate.The two transcripts coding HDR,named Hs HDR1 and Hs HDR2,were discovered in the transcriptome dataset of H.serrate and were cloned by reverse transcription-polymerase chain reaction(RT-PCR).The physicochemical properties,protein domains,protein secondary structure,and 3D structure of the putative Hs HDR1 and Hs HDR2 proteins were analyzed.The full-length c DNA of the Hs HDR1 gene contained 1431 bp encoding a putative protein with 476 amino acids,whereas the Hs HDR2 gene contained 1428 bp encoding a putative protein of 475 amino acids.These two proteins contained the conserved domain of 1-hydroxy-2-methyl-2-(E)-butenyl-4-diphosphate reductase(PF02401),but without the transmembrane region and signal peptide.The most abundant expression of Hs HDR1 and Hs HDR2 was detected in H.serrate roots,followed by the stems and leaves.Our results provide a foundation for exploring the function of Hs HDR1 and Hs HDR2 in terpenoid and sterol biosynthesis in Huperziaceae plants.展开更多
A series of 2-methyl-5-nitroaniline derivatives, 5a--Sk and 6a--6f, were synthesized in order to determine their in vitro antimicrobial activity. The chemical structures of the synthesized compounds were confirmed by ...A series of 2-methyl-5-nitroaniline derivatives, 5a--Sk and 6a--6f, were synthesized in order to determine their in vitro antimicrobial activity. The chemical structures of the synthesized compounds were confirmed by elemental analyses, UV-visible, FT-IR, 1H NMR and 13C NMR spectral studies. The structure-activity relationships of the synthesized compounds were also discussed. Among the synthesized compounds, 5f, 5d, 6b and 6e showed good antimicrobial activity compared to standard drugs.展开更多
文摘To improve the efficiency of the carbon dioxide cycling process and to reduce the regeneration energy consumption, a sterically hindered amine of 2-amino-2-methyl-1- propranol (AMP) was investigated to determine its regeneration behavior as a CO2 absorbent. The CO2 absorption and amine regeneration characteristics were experimentally examined under various operating conditions. The regeneration efficiency increased from 86.2% to 98.3% during the temperature range of 358 to 403 K. The most suitable regeneration temperature for AMP was 383 K, in this experiment condition, and the regeneration efficiency of absorption/regeneration runs descended from 98.3% to 94.0%. A number of heat-stable salts (HSS) could cause a reduction in CO2 absorption capacity and regeneration efficiency. The results indicated that aqueous AMP was easier to regenerate with less loss of absorption capacity than other amines, such as, monoethanolamine (MEA), diethanolamine (DEA), diethylenetriamine (DETA), and N-methyldiethanolamine (MDEA).
基金supported by the National Natural Science of Foundation of China(No.21305060)
文摘Two coordination polymers constructed from 3,4-thiophenedicarboxylic acid and bis(2-methyl imidazole) ligands, namely, {[Cd2(tdc)2(bip)2]·7H20}n (1) and [Cd(tdc)(bib)]n (2) (Hgtdc = 3,4-thiophenedicarboxylic acid, bip = 1,3-bis-(imidazol-2-methyl)propane and bib = 1,4-bis(imidazol-2-methyl)butane), have been synthesized and structurally characterized by single-crystal X-ray diffraction. Structural analyses reveal that 1 exhibits a two-dimensional (2D) layered network with 3-connected (6,3) topology, which is further connected into a three- dimensional (3D) supramolecular structure by intermolecular hydrogen bonds. However, 2 features a 2D network which can be rationalized as a 4-connected sql net. The results indicate the subtle difference of auxiliary bis(imidazol-2-methyl) ligands may lead to diverse architectures. Moreover, they exhibit luminescence emission in the solid state at room temperature.
基金supported by the Research Foundation of Educational Department of Jiangxi Province (GJJ10421)the Natural Science Foundation of Jiangxi Agricultural University (09003321)
文摘The title complex [Na(H2MIA-)(H2O)](1,H3MIA = 2-methyl-1H-imidazole-4,5-dicarboxylic acid) has been synthesized by hydrothermal synthesis and structurally characterized by X-ray crystallography.Compound 1 crystallizes in orthorhombic,space group ibam with a = 14.4737(19),b = 17.553(2),c = 6.5285(9),V = 1658.6(4) 3,C6H7N2NaO5,Mr = 210.12,Z = 8,Dc = 1.675 g/cm3,F(000) = 864,μ = 0.188 mm-1,λ(MoKα) = 0.071073 ,R = 0.0383 and wR = 0.0987 for 1046 observed reflections(I 2σ(I)).In the structure of 1,each coordination water coordinates with two Na(I) ions at the same time and links the neighboring Na(I) ions to form a one-dimensional Na(I)-water chain.Each H2MIA-ligand links the neighboring Na(I) of Na(I)-water chain to form a novel two-dimensional supramolecular network.The 2-D network is stabilized by O-H…N hydrogen bonds and π-π interaction.The 2D network is further linked via O-H…O hydrogen bonds to yield a three-dimensional framework.
文摘In this study, the LLE data of ternary system(water + 1,6-diaminohexane + 2-methyl-1-propanol) and(water +1,6-diaminohexane + 3-methyl-1-butanol) were measured at 293.15, 303.15 and 313.15 K under atmospheric pressure. Reliability of the experimental tie-line data was checked by empirical Hand, Othmer-Tobias and Bachman equations. Distribution coefficient(D) and selectivity(S) were calculated in order to investigate capability of the studied organic solvents for 1,6-diaminohexane extraction. The high values of separation factors demonstrated that 2-methyl-1-propanol and 3-methyl-1-butanol were applicable for this purpose. The experimental data were correlated by nonrandom two-liquid(NRTL) and universal quasi-chemical(UNIQUAC) models.The percent-root-mean-square deviation(RMSD) values for NRTL and UNIQUAC models were less than 0.15,which indicated that the experimental data have been sufficiently correlated.
基金Supported by the Scientific and Technological Research Program of Chongqing Municipal Education Commission(KJ1601215)the Ministry of Education "Chunhui Plan"(Z2016177)
文摘The reaction mechanism of o-aminophenol, acetic acid and phosphorus oxytrichloride in one-pot to form 2-methyl benzoxazole was studied by density functional theory. The geometries of the reactants, transition states, intermediates and products were optimized at the GGA/PW91/DNP level. Vibration analysis was carried out to confirm the transition state structure. Two possible reaction pathways were investigated in this study. The result indicates that the reaction Re→TS1→IM1→TSA2→IMA2→TSA3→IMA3→TSA4→IMA4→TSA5→P2 is the main pathway, the activation energy of which is the lowest. Re→TS1→IM1 is the rate-limiting step, with the activation energy being 221.54 kJ·mol^(-1) and the reaction heat being 10.06 kJ·mol^(-1). The dominant product predicted theoretically is in agreement with the experiment results.
文摘The interaction of N-(2-methyl thiophenyl)-2-hydroxy-1-naphthaldimine (NMTHN) with tin dioxide nanoparticles (SnO2 NPs) has been investigated by spectroscopic tools such as absorption and fluorescence spectroscopy. Absorption spectroscopy reveals the formation of ground state complex. Fluorescence spectroscopy has been used to study the signatures of fluorescence quenching. SnO2 NPs are found to quench the intrinsic fluorescence of NMTHN via static and dynamic quenching. The deviation from linearity in the Stern-Volmer plot has been observed.
文摘Introduction Electron transfer oxidation of DNA by triplet artificial photonuclease reveals a bright prospect of its application in biology and medicine. Both molecular orbital calculation and laser experiments have indicated that the homo guanine sequence should be the final localization site of photoexcited hole via long range migration within DNA. However, the direct observation of the produced ion pairs of biomolecules especially the stabilized radical cation DNA or its components is hampered by the overwhelming transient absorption of protonated radical anion of photosensitizers, such as 2-methyl-1,4-naphthaguinonel (MQ).
文摘It was successfully synthesized liquid crystal monomer acrylate that conjugated with two mesogens were cholesterol and p-hydroxyphenyl-2-methyl Butanoat which called MA (monomer cholesteryl acrylate) and monomer (S)-(+)-4-(2-Methyl butanoat-l-butyloxy) phenyl 4-[1-(propenoyloxy) butyloxy] benzoate (MB). Two monomers were characterized by DSC (differential scanning calorimetry), POM (polarization optical microscopy) and XRD (X-ray diffraction). Mesophase temperatures of MA and MB are 81.28 ~C and 54.36~C, respectively. Textures analysis by POM shows that MA was oily streak and MB was schlieren. XRD pattern shows the strongest three peaks of MA at room temperature which are (20, deg): 2.7153, 5.2992 and 18.8500. The Strongest three peaks of MB at room temperature are (20, deg): 9.1726, 9.7707 and 12.5389. XRD pattern of MA and MB at mesophase and above mesophase temperature that each peaks disappear.
文摘The terpolymer of itaconic acid, acrylamide and 2-acrylamido-2-methyl-1-propane sulfonic acid was synthesized through the free-radical polymerization. The IR spectra confirmed that there was no olefinic band, while the TGA results revealed that the terpolymer was of high thermal stability.
基金the Natural Science Foundation of Hunan Province (No. 11JJ3021)the Innovation Platform Open fund of Hunan Provincial Education Department (No.09K099 and No. 10K010) and a key project (No. 10A014)+3 种基金the Hunan Provincial Scientific Program (No.2010JT4041)the open fund of the Key Laboratory of Functional Organometallic Materials of Colleges of Hunan Province (No.10K02)Hengyang Municipal Scientific Program (2011KG56)the Youth Program of Hengyang Normal University (No. 11A28)
文摘The tris[(2-methyl-2-phenyl)propyl](2,4-dinitro-phenolato)tin was synthesized by the reaction of bis[tri(2-methyl-2-phenyl)propyltin] oxide with 2,4-dinitrophenol. The compound was characterized by IR, 1H NMR spectra and elemental analysis. The crystal structure has been determined by X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/n with a = 0.9649(0), b = 1.0087(8), c = 3.4867(4) nm, β = 90.965(7) , Z = 4, V = 3.3933(7) nm3, Dc = 1.369 Mg·m-3, (MoKa) = 0.796 mm-1, F(000) = 1440, R = 0.0345 and wR = 0.0821. The tin atom has a distorted tetrahedral geometry. The 2D network structure of the complex is formed by hydrogen bonds and π-π effects. The stabilities, orbital energies and composition characteristics of some frontier molecular orbitals of the complexes have been investigated with the aid of G98W software.
文摘2-Acrylamido-2-methyl-1-propanesulfonic acid (AMPS), and maleic acid (MA) copolymerized with different feed ratios using N,N-dimethylformamide as a solvent and benzoyl peroxide (Bz2O2) as an initiator at 70℃. Structure and composition of copolymers for a wide range of monomer feed were determined by elemental analysis (content of N for AMPS-units). Monomer reactivity ratios for AMPS (M1)-MA (M2) pair were determined by the application of conventional linearization methods such as Fineman-Ross (F-R), Kelen-Tudos(KT) and Extended Kelen-Tudos (EKT) and a nonlinear error invariable model method using a computer program RREVM. The characterizations were done by Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC) thermal gravimetry analysis (TGA), and and X-ray diffraction. The antimicrobial effects of polymers were also tested on various bacteria, and yeast.
文摘A metal-organic coordination polymer, [Cd(C15H10N4)(C6H8O4)]2n (1, C15H10N4: 2-methyl-pyrazino-[2,3-f][1,10]-phenanthroline (mpphen), C6H8O4: adipate), was synthesized via hydrothermal synthesis. The polymer was characterized by elemental analysis, IR, TG and single-crystal X-ray diffraction. X-ray diffraction shows that 1 is a cadmium polymer constructed by adipate-bridged dmuclear clusters, and each adipate connects two clusters to form a two-dimen- sional planar structure. Crystal data for 1: monoclinic, space group C2/c, a = 22.403(9), b = 16.039(6), c = 13.808(6) A, β= 125.262(6)°, V = 4051(3) A3, Mr = 502.79, Dc = 1.649 g/eraa, μ(MoKa) = 1.114 mm^-1, F(000) = 2016, Z = 8, the final R = 0.0509 and wR = 0.1054 for 1509 observed reflections (I 〉 2σ(I)).
文摘<span style="font-family:Verdana;">Coordination compounds of 3-hydroxy-2-methyl-4</span><i><span style="font-family:Verdana;">H</span></i><span style="font-family:Verdana;">-pyran-4-one with </span><span style="font-family:Verdana;">iron(III), cobat(III) and chromium(III) were synthesized with M:L (1:2)</span><span style="font-family:Verdana;">. Mixed ligand coordination compounds of 3-hydroxy-2-methyl-4</span><i><span style="font-family:Verdana;">H</span></i><span style="font-family:Verdana;">-pyran-4-one and 1,2-diaminocyclohexane using the same metal ions were also synthesized </span><b><span style="font-family:Verdana;">M:L1</span></b><span style="font-family:Verdana;">:</span><b><span style="font-family:Verdana;">L2</span></b><span style="font-family:Verdana;"> (1:1:1) where </span><b><span style="font-family:Verdana;">L1</span></b><span style="font-family:Verdana;"> is 3-hydroxy-2-methyl-4</span><i><span style="font-family:Verdana;">H</span></i><span style="font-family:Verdana;">-pyran-4-one and </span><b><span style="font-family:Verdana;">L2</span></b><span style="font-family:Verdana;"> is 1,2-diaminocyclohexane. The coordination compounds obtained were characterized using electronic and infrared spectral analyses, magnetic susceptibility and percentage metal analysis. They were also evaluated for their cytotoxic and antioxidant activities. The result obtained suggested that octahedral geometry was obtained for all the compounds, as a result of additional two molecules of the solvent coordinated to the metal ions. Both the primary and secondary ligands coordinated in a bidentate fashion. The synthesized compounds exhibited moderate cytotoxicity, although none was as active as the standard. The cobalt(III) mixed ligand complex elicited the highest activity. The synthesized compounds all exhibited good to moderate antioxidant activity.</span>
文摘Hydrogels of dimethylaminoethyl acrylate methyl chloride quaternary salt (Q9) have been synthesized with different monomer ratio by copolymerization of this poorly studied monomer either with acrylic acid or with 2-methylene bu-tane-1,4-dioic acid. Hydrogel swelling was measured as a function of the composition of the hydrogel and of the crosslinking agent ratio. High values of swelling have been obtained at very high crosslinking values (【14 wt %) and the equilibrium swelling was reached at very low time (less than 15 minutes). The swelling isotherms consisted of a steep initial portion and then levelled off as asymptotically to the equilibrium swelling limit. The experimental data suggest clearly that the swelling process obeys second-order kinetics. According to this, the kinetics rate constant and the equilibrium water content were determined at different comonomer composition and crosslinker concentration. The calculated kinetic constants ranged from 0.48 to 3.76 ×10-2 min-1 for poly (acrylic acid-co-Q9) hydrogels and from 0.68 to 4.0 ×10-2 min-1 for poly (2-methylene butane-1,4-dioic acid-co-Q9) hydrogels depending on the hydrogels composition. The diffusion process was evaluated for each hydrogel showing a non-Fickian type diffusion. In all cases was observed a considerable increase in diffusion coefficient as Q9 content increases.
文摘One of the most common taste and odour compounds (TOCs) in drinking water is 2-methylisobor- neol (2-MIB) which cannot be readily removed by conventional water treatments. Four bacterial strains for degrading 2-MIB were isolated from the surface of a biological activated carbon filter, and were characterized as Micrococcus spp., Flavobacterium spp., Brevibacterium spp. and Pseudomonas spp. based on 16S rRNA analysis. The removal efficiencies of 2-MIB with initial concentra- tions of 515 ng.L i were 98.4%, 96.3%, 95.0%, and 92.8% for Micrococcus spp., Flavobacterium spp., Brevibacter- ium spp. and Pseudomonas spp., respectively. These removal efficiencies were slightly higher than those with initial concentration at 4.2 mg. L~ (86.1%, 84.4%, 86.7% and 86.0%, respectively). The kinetic model showed that biodegradation of 2-MIB at an initial dose of 4.2 mg. L1 was a pseudo-first-order reaction, with rate constants of 0.287, 0.277, 0.281, and 0.294d-1, respectively. These degraders decomposed 2-MIB to form 2-methylenebor- nane and 2-methyl-2-bornane as the products.
文摘Problems due to the taste and odor in drinking water are common in treatment facilities around the world. Taste and odor are perceived by the public as the primary indicators of the safely and acceptability of drinking water and are mainly caused by the presence of two semi-volatile compounds - 2-methyl isobomeol (MIB) and geosmin. A review of these two taste and odor causing compounds in drinking water is presented. The sources for the formation of these compounds in water are discussed alongwith the health and regulatory implications. The recent developments in the analysis of MIB/geosmin in water which have allowed for rapid measurements in the nanogram per liter concentrations are also discussed. This review focuses on the relevant treatment alternatives, that are described in detail with emphasis on their respective advantages and problems associated with their implementation in a full- scale facility. Conventional treatment processes in water treatment plants, such as coagulation, sedimentation and chlorination have been found to be ineffective for removal of M1B/geosmin. Studies have shown powdered activated carbon, ozonation and biofiltration to be effective in treatment of these two compounds. Although some of these technologies are more effective and show more promise than the others, much work remains to be done to optimize these technologies so that they can be retrofitted or installed with minimal impact on the overall operation and effectiveness of the treatment system.
基金supported by the National Nature Science Foundation of China(No.30900113)the Program for Innovative Research Team in the Institute of Medicinal Plant Development(No.IT1304)
文摘We cloned and analyzed the two genes of the 1-hydroxy-2-methyl-2-(E)-butenyl-4-diphosphate reductase(HDR) gene family from Huperzia serrate.The two transcripts coding HDR,named Hs HDR1 and Hs HDR2,were discovered in the transcriptome dataset of H.serrate and were cloned by reverse transcription-polymerase chain reaction(RT-PCR).The physicochemical properties,protein domains,protein secondary structure,and 3D structure of the putative Hs HDR1 and Hs HDR2 proteins were analyzed.The full-length c DNA of the Hs HDR1 gene contained 1431 bp encoding a putative protein with 476 amino acids,whereas the Hs HDR2 gene contained 1428 bp encoding a putative protein of 475 amino acids.These two proteins contained the conserved domain of 1-hydroxy-2-methyl-2-(E)-butenyl-4-diphosphate reductase(PF02401),but without the transmembrane region and signal peptide.The most abundant expression of Hs HDR1 and Hs HDR2 was detected in H.serrate roots,followed by the stems and leaves.Our results provide a foundation for exploring the function of Hs HDR1 and Hs HDR2 in terpenoid and sterol biosynthesis in Huperziaceae plants.
文摘A series of 2-methyl-5-nitroaniline derivatives, 5a--Sk and 6a--6f, were synthesized in order to determine their in vitro antimicrobial activity. The chemical structures of the synthesized compounds were confirmed by elemental analyses, UV-visible, FT-IR, 1H NMR and 13C NMR spectral studies. The structure-activity relationships of the synthesized compounds were also discussed. Among the synthesized compounds, 5f, 5d, 6b and 6e showed good antimicrobial activity compared to standard drugs.