Ab initio Study on Ionization Energies of 3-Amino-1-propanol

Fourteen conformers of 3-amino-1-propanol as the minima on the potential energy surface are examined at the MP2/6-311＋＋G＊＊ level. Their relative energies calculated at B3LYP, MP3 and MP4 levels of theory indicated that two most stable conformers display the intramolecular OH - N hydrogen bonds. The vertical ionization energies of these conformers calculated with ab initio electron propagator theory in the P3/aug-cc-pVTZ approximation are in agreement with experimental data from photoelectron spectroscopy. Natural bond orbital analyses were used to explain the differences of IEs of the highest occupied molecular ortibal of conformers. Combined with statistical mechanics principles, conformational distributions at various temperatures are obtained and the temperature dependence of photoelectron spectra is interpreted.

Regeneration of 2-amino-2-methyl-1-propanol used for carbon dioxide absorption

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）.

Highly efficient synthesis of 1-methoxy-2-propanol using ionic liquid catalysts in a micro-tubular circulating reactor

The catalysis of ionic liquids (ILs) in the traditional stirred reactor suffers from insufficient mass and heat transfer, which always needs a long reaction time and results in a low reaction rate. In this work, highly efficient synthesis of 1-methoxy-2-propanol via the alcoholysis reaction of propylene oxide (PO) with methanol was proposed and achieved by the combination of micro-tubular circulating reactor with the IL [N4444] [Buty] catalyst. Compared with the stirred reactor, the rate of alcoholysis reaction in a micro-tubular circulating reactor was found to be significantly improved. The reaction time was remarkably shortened to 20 min from 180 min as well as the yield of 1-methoxy-2-propanol reached 92%. Moreover, the kinetic study further demonstrated that the main reaction rate to 1-methoxy-2-propanol (K1) was about 20 times larger than the side reaction rate to byproduct 2-methoxy-1-propanol (K2) in the temperature range of 363–383 K. Such combination of micro-tubular circulating reactor with IL catalysts is believed to be a class of effective process intensification technique for highly efficient synthesis of 1-methoxy-2-propanol.

Investigation of liquid–liquid equilibrium of the ternary system(water +1,6-diaminohexane + 2-methyl-1-propanol or 3-methyl-1-butanol) at different temperatures

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.

Salt-Containing Extractive Distillation of 1-Propanol/Water System 1.Prediction of Salt Effect on Vapor Liquid Equilibrium

This paper has studied the vapor-liquid equilibrium （VLE） for the salt-containing extractive distillation of the 1-propanol/water system. Binary VLE data were measured for the systems of 1-propanol （1）/KAc （4）, ethanediol （3）/KAc （4）, and 1-propanol （1）/ethanediol （3）, with the VLE data correlated with the NRTL model in order to obtain the model parameters of these binary systems. The binary VLE data cited in technical literature were correlated to obtain the model parameters for other binary systems. VLE data of ternary and quaternary systems predicted by the NRTI.： model agreed well with the literature data. The influence of KAc, ethanediol, and the KAc/ethanediol mixture on volatility between 1-propanol and water was investigated respectively. Test results showed that the above-mentioned materials （KAc, ethanediol） and their mixture （KAc and ethanediol） have different influence on the volatility. When x3=0.5, and x4=0.05, the azeotropic point can be elimi- nated. The NRTL model method of salt-containing VLE is simple and effective for the prediction of the system＇s VLE data.

SYNTHESIS OF 3,4-DIPHENYL-1.3,4-DIAZAPHOSPHOLID1N-2-ONE-4-OXIDE BY MANNICH-TYPE REACTION

Phenylurea reacted with dichlorophenylphosphine and aldehydes or ketones by Mannich-type reaction in anhydrous benzene to give five-mem- bered phosphorous heterocyclic compounds.However.derivatives of α-ureidoalkylphosphonic acids were obtained as the reaction performed in glacial acetic acid.

Optical properties for N,N’-bis (lnaphyhly)N,N’-diphenyl-1,1’-biphenyl-4,4’-diamine and tris (8-hydroxyquinolinato) aluminum in organic light emitting devices

The optical properties of N,N’-bis (Inaphthyl)N,N’-diphenyl-1,1’-biphenyl-4,4’-diamine (NPB) and tris (8-hydroxyquinolinato) aluminum (Alq3) organic materials used as hole transport and electron transport layers in organic light-emitting devices (OLED) have been investigated. The NPB and Alq3 layers were prepared using thermal evaporation method. The results show that the energy band gap of Alq3 is thickness independence while the energy band gap of NPB decreases with the increasing of sample thickness. For the case of photoluminescence the Alq3 with thickness of 84 nm shows the highest relative intensity peak at 510 nm.

Photo-induced Coupling Reaction of 1,1-Diphenyl-2,2-dicyanoethylene with 10-Methyl-9,10-dihydroacridine

Diphenyl-2, 2-dicyanoethylene reacts with 10-methyl-9, 10-dihydroacridine in deaerated acetonitrile under irradiation with l>320 nm to give the coupling product 1, 1-diphenyl-1-(10-methyl-9-acridinyl)-2, 2-dicyanoethane, which has been characterized by X-ray crystallographic, MS and NMR analyses.

A Computational Study on the Mechanism for the K_2CO_3-catalyzed Reaction of Carbon Dioxide and 1-Chlo-2-propanol

The microcosmic reaction mechanism of K2CO3-catalyzed 1-chlo-2-propanol and carbon dioxide has been investigated by density functional theory（DFT） at the GGA/PW91/DNP level.We optimize the geometric configurations of reactants,intermediates,transition states,and products.The energy analysis calculation approves the authenticity of intermediates and transition states.According to our calculations,four feasible reaction pathways are found.The main pathway of the reaction is ReA → IMA1 → TSA1 → IMA2 → IMA5 → TSA5 → P.Besides,we also in-vestigate the reaction mechanism of 1-chlo-2-propanol and carbon dioxide without K2CO3-catalyzation by the same theory and level.The computational results indicate that the activation barrier with K2CO3-catalyzed is smaller than the activation barrier without K2CO3-catalyzed.That is to say,K2CO3 can promote the reaction to give the product in a high yield,which is in agreement with the experimental results.

CHROMATOGRAPHIC SEPARATION OF THE ENANTIOMERS OF 3-PHENYL-1,2-EPOXYETHANE AND 1-PHENYL-1-PROPANOL ON A FUSED SILICA CAPILLARY COLUMN COATED WITH PERBENZYL-β-CYCLODEXTRIN

A β-cyclodextrin derivative, perbenzyl-β-cyclodextrin, was prepared and used as a chiral stationary phase for capillary gas chromatography. Using FID detector and the column temperature between 70 and 80℃, the chiral separations of racemic 3-phenyl-1, 2-epoxyethane and 1-phenyl-1-propanol on a 14m×0.23mm I. D. fused silica column with the β-cyclodextrin derivative were carried out and the optical purities of optically active 1-phenyl-1-propanol samples prepared by asymmetric synthesis were determined.

3-三苯基锗基-1,1-二苯基-1-丁醇类化合物的拉曼光谱和红外光谱研究

我们合成 3 三苯基锗基 1,1 二苯基 1 丙醇及同系物 3 三苯基锗基 1,1 二苯基 1 丁醇 ;3 三苯基锗基 2 甲基 1,1 二苯基 1 丙醇 ,这些化合物都是有机锗类化合物 ,是具有抗肿瘤活性的化合物 3 三苯基锗基 1 二苯基 1 丙醇的类似物 ,它们可能具有生物活性。我们测量了它们的拉曼光谱及红外光谱。经光谱分析 ,指认了主要波数所对应的分子振动。在这三种化合物中 ,Ge—Ph的伸缩振动出现在 10 0 0cm-1(s) ,与饱和碳原子相连接的Ge—C振动分别出现在 5 94 1(w)、5 78 7(w)和 5 99 2cm-1(w)。在红外光谱中 ,苯环中的C=C双键的伸缩振动在 16 0 0cm-1出现较弱的吸收带 ,但此键在拉曼光谱中出现 15 90cm-1左右的峰却很强。指出了区分这三种化合物的Raman特征峰。

Synthesis and Crystal Structure of 1,2-Dis(1,3-diphenylpropan-2-yl)disulfane

A novel compound of 1,2-dis（1,3-diphenylpropan-2-yl）disulfane（C30H30S2,Mr=454.27）was synthesized in ethanol with 1,3-diphenyl-2-propanone as raw materials,giving high yield of product（90%）.Its structure was determined by IR,1H NMR,MS,elemental analysis and X-ray diffraction.The crystal belongs to monoclinic,space group C2 with a=18.727（3）,b=6.5179（9）,c=13.7576（18）,β=131.0610（10）o,V=1266.2（3）3,Z=2,Dc=2.136 g/cm3,μ=1.078 mm-1,F（000）=843,R=0.0490 and wR=0.1247 for 3211 observed reflections with I2（I）.X-ray analysis reveals that the molecule is not symmetrical.There exist no classical hydrogen bonds andπ-πstacking interactions.Moreover,the thermal stability of compound 3 was investigated.

Antioxidant Activity Evaluation in a Series of Heterocyclic Compounds Derived from 1,8-Diaminonaphthalene

From (2,3-dihydro-1H-perimidin-2-yl)-phenyl, the substitution of OH group in ortho or para position on the phenyl ring, allows us to synthesize the studied compounds. These three compounds have been characterized by conventional spectroscopic methods (NMR and MS). The interest of this work is to review the antioxidant activity of our compounds. The antioxidant activity screening carried out according to FRAP and DPPH methods revealed significant anti-free radical properties for compounds 1 and 2 even at low concentrations. In contrast to the compound 2, compound 3 for which the OH group is substituted in para position has the lowest activity in both cases. Therefore the para position seems to be the least sensitive position to increase the antioxidant activity of this pharmacophore.

Targeting biosignatures of hyperglycemia and oxidative stress in diabetes comorbid depressive rats: effectiveness of hydroethanolic extract of the whole plant of Ludwigia octovalvis

Background:The prime objective of the current research was to evaluate the whole plant hydroalcoholic extract of Ludwigia octovalvis(HLO)against hyperglycemia,and oxidative stress biomarkers in rats induced with diabetes comorbid depression,diabetes comorbid depression(streptozotocin-nicotinamide+electric footshocks).Methods:2,2-Diphenyl-1-picrylhydrazyl assay of HLO versus ascorbic acid was done.Effects of 200 and 400 mg/kg body weight/day HLO doses versus 25 mg/kg body weight/day metformin was studied through insulin,glucose,superoxide dismutase,lipid peroxidation,catalase,and behavioral assessment(forced swim and open field tests).Results:IC50 values of HLO and ascorbic acid were 33.52 and 27.86μg/mL respectively.Both the HLO doses showed intended results with respect to oxidative stress biomarkers in diabetes comorbid depression rats in comparison to metformin.Open field test showed better results for HLO in diabetes comorbid depression rats.However,hypoglycemic effects,and forced swim test performance of metformin was slightly higher than the 400 mg dose,followed by the 200 mg dose of HLO.Ethyl gallate,gallic acid,β-sitosterol,and quercetin in HLO might resulted in attenuating diabetic as well as depression biomarkers.Conclusion:Inhibition of glucosidase and lipase activity,and AMP-activated protein kinase phosphorylation might be the possible biochemical changes occurred in HLO treated rats.

Kinetics and Mechanism of Oxidation of 1-Methoxy-2-propanol and 1-Ethoxy-2-propanol by Ditelluratocuprate（lll） in Alkaline Medium

The kinetics of oxidation of 1-methoxy-2-propanol and l-ethoxy-2-propanol by ditelluratocuprate（III） （DTC） in alkaline liquids has been studied spectrophotometrically in the temperature range of 293.2-313.2 K. The reaction rate showed first order dependence in DTC and fractional order with respect to l-methoxy-2-propanol or 1-ethoxy-2-propanol. It was found that the pseudo-first order rate constant kobs increased with an increase in concentration of OH- and a decrease in concentration of TeO4^2- . There is a negative salt effect. A plausible mechanism involving a pre-equilibrium of a adduct formation between the complex and 1-methoxy-2-propanol or 1-ethoxy-2-propanol was proposed. The rate equations derived from mechanism can explain all experimental observations. The activation parameters along with the rate constants of the rate-determining step were calculated.

Morphology Control over the Organic Nanoparticles of 1,3-Diphenyl-5-(9-anthryl)-2-pyrazoline

The organic nanoparticles of a blue-light-emitting molecule,1,3-diphenyl-5-(9-anthryl)-2-pyrazoline,were prepared by reprecipitation method using acetonitrile as the solvent for the molecular precursor. Three morphologies,spherical,doughnut-shaped and cubic,could be observed on the silicon substrate for the nanoparticles by the volume-controlled addition of acetonitrile. The evolution of particle morphology as a function of acetonitrile addition was attributed to the variation of the growth habits of the particles in the different environment. The nanoparticles exhibit the novel photoluminescence spectra as compared to those of monomer and the bulk crystals.

后发酵过程中乙醇对豆豉抗氧化能力的影响

以黄豆为原材料,接种米曲霉制作豆豉,在豆豉后发酵过程中设定了不同乙醇添加量,测定了不同乙醇添加量的豆豉样品清除DPPH(2,2-diphenyl-1-picrylhydrazyl hydrate)及ABTS[2,2-’azinobis-(3-ethylbenzthia-zoline-6-sulfonic acid)]自由基能力、Fe2+螯合能力、还原能力,评价了乙醇对豆豉抗氧化能力的影响。后发酵过程中,豆豉的抗氧化能力持续增大,醇对豆豉的抗氧化能力有影响,发酵相同时间的豆豉,抗氧化能力随乙醇含量的增大而下降。

太白泡沙参中不同分子质量多糖的分级及其抗氧化活性研究

为了考察太白泡沙参中不同分子质量多糖的分布及其抗氧化活性,对太白泡沙参中的总多糖进行分级,并对不同分子质量多糖清除2,2-diphenyl-1-picrylhidrazyl(DPPH)自由基的能力进行了研究.研究结果表明:在所得到的6个多糖组分中,各组分的比例为APK1(842 100)∶APK2(425 800)∶APK3(22 400)∶APK4(12 500)∶APK5(6 500)∶APK6(3 900)=1∶1.4∶2.2∶9.2∶70.6∶23.3(质量比),说明太白泡沙参多糖中分子质量为6 500的组分是主要组分.抗氧化活性试验表明,低分子质量的多糖APK5(6 500)具有很强的清除DPPH自由基的能力,IC50为0.213 mg/mL.这一结果在植物多糖中较为少见,同时佐证太白泡沙参具有多种生物活性.

Effects of alcohol additives on pore structure and morphology of freeze-cast ceramics

The porous alumina ceramics with lamellar structure were fabricated successfully by freeze casting. The viscosities of alumina slurries, pore structures, porosities and mechanical properties of the sintered ceramics were investigated by introducing both types of alcohols as water solidification modifier into the initial slurries, such as ethanol and 1-propanol. With the addition of ethanol or 1-propanol, the viscosities of slurries increased and porosities of sintered ceramics decreased. The compressive strengths of the sintered porous alumina ceramics were improved due to a good connectivity between lamellae with the addition of both types of alcohols. The lowest porosities of 68.52% and 73.72% and highest compressive strengths of 18.2 MPa and 15.0 MPa were obtained by the addition of 30% ethanol in mass fraction and 1-propanol, respectively.

Removal characteristics of CO_2 using aqueous MEA/AMP solutions in the absorption and regeneration process

The carbon dioxide （CO2） removal efficiency, reaction rate, and CO2 loading into aqueous blended monoethanolamine （MEA） ＋ 2-amino-2-methyl-l-propanol （AMP） solutions to enhance absorption characteristics of MEA and AMP were carried out by the absorption/regeneration process. As a result, compared to aqueous MEA and AMP solutions, aqueous blended MEA ＋ AMP solutions have a higher CO2 loading than MEA and a higher reaction rate than AMP. The CO2 loading of rich amine of aqueous 18 wt.% MEA ＋ 12 wt.% AMP solution was 0.62 mol CO2/mol amine, which is 51.2% more than 30 wt.% MEA （0.41 mol CO2/mol amine）. Consequently, blending MEA and AMP could be an effective way to design considering economical efficiency and used to operate absorber for a long time.