SCF-MO-AM1 calculations have been per formed on 10 silacyclohex-ane-based liquid crystal compounds by energy gradient completed optimization. The stable configurations, electronic structures, heats of formation, dipol...SCF-MO-AM1 calculations have been per formed on 10 silacyclohex-ane-based liquid crystal compounds by energy gradient completed optimization. The stable configurations, electronic structures, heats of formation, dipole moments and ionization potentials of titled comPounds are first reported. The calculated results are.discussed relating to the classical organic electronic theory.展开更多
The title compound, [Mn(salen)(salicyl)]?.5H2O ( H2salen = N, N?ethylenebis- (salicylideneaminato), Hsalicyl = salicylaldehyde), has been obtained from the reaction system containing (o-HOC6H4CH=NCH2)2, o-HOC6H4CHO an...The title compound, [Mn(salen)(salicyl)]?.5H2O ( H2salen = N, N?ethylenebis- (salicylideneaminato), Hsalicyl = salicylaldehyde), has been obtained from the reaction system containing (o-HOC6H4CH=NCH2)2, o-HOC6H4CHO and Mn(ClO4)2?H2O in EtOH solvent and structurally characterized. It crystallizes in the monoclinic, space group P21/c with a = 13.0548(4), b = 13.9254(4), c = 11.6630(1) ? b = 105.199(2)? V = 2046.09(9) ?, Z = 4, C23H22MnN2O5.5, Mr = 469.37, Dc = 1.524 g/cm3, F(000) = 972, m = 0.687mm-1 . R = 0.0630 and wR = 0.1142 for 1901 observed reflections with I >2(I). The Mn(Ⅲ) is coordinated by N(1), N(2), O(1) and O(2) of the Schiff base ligand and phenolate O atom of salicylaldehyde with O(3)Mn distance of 2.050(4) , forming a relatively rare five-coordinate square-pyramidal structure.展开更多
The title compound of o-vanillin ethylene diamine Schiff base monoacetic acid manganese(Ⅱ) monohydrate, Mn((CH3 OC6 H3 OCHNC2H4NCHC6H3OO-CH3) (H2O) (CH3COOH). CH3OH. 2H2O, was synthesized and its crystal structurewas...The title compound of o-vanillin ethylene diamine Schiff base monoacetic acid manganese(Ⅱ) monohydrate, Mn((CH3 OC6 H3 OCHNC2H4NCHC6H3OO-CH3) (H2O) (CH3COOH). CH3OH. 2H2O, was synthesized and its crystal structurewas determined by X-ray diffraction methed. Crystal data are: Mr = 527. 43, monoclinic system, space group C2/c, Z= 8 F a= 17. 720(4), b= 12. 584(3), c= 22. 648(5)A, β= 112. 61 (3)°； V=4662(4) A, Dx=1. 503 g/cm3, μ=5. 99 cm-1, F(000) =2216. The final agreement factors are R= 0. 053 and Rw= 0. 056 for 2208 unique refiections (I>3σ(I) )- The manganese(Ⅱ) is coordinated to N(1), N (2), O(2) ) O(3) of Schiff base ligand, O atom of water and O(11) of acetic acid. They formed adistorted octahedral structure. Each asymmetry contains one solvent methanol moleculeand two solvent water molecules.展开更多
A new compound,N,N＇-bis[（1-phenyl-3-methyl-5-oxo-4-pyrazolinyl）-α-furylme-thylidyne]ethylenediimine （（HPMαFP）2en）,has been synthesized and characterized by IR spectra,thermogravimetric analysis and single-cry...A new compound,N,N＇-bis[（1-phenyl-3-methyl-5-oxo-4-pyrazolinyl）-α-furylme-thylidyne]ethylenediimine （（HPMαFP）2en）,has been synthesized and characterized by IR spectra,thermogravimetric analysis and single-crystal X-ray diffraction. The title compound crystallizes in a monoclinic system,space group P21/c with a = 10.7485（11）,b = 7.6972（8）,c = 16.8367（18） ,β = 93.937（2）o,Z = 2,V = 1389.7（3） 3,Dc = 1.340 g/cm3,F（000） = 588.0,μ = 0.091 and S = 1.016. Structural analysis indicates that （HPMαFP）2en exists in an amine-one form. The molecules are well ordered through two intramolecular （N（3）-H（3）···O（1） and C（2）-H（2）···O（1）） and one intermolecular C（3）-H（3）···O（1） hydrogen bonds,leading to the formation of 1D infinite chains. The interactions of these hydrogen bonds contribute to the stabilization of the compound.展开更多
A new compound, 3,5-dihydroxy-N′-（5-bro-2-hydroxybenzylidene）benzohydrazide hydrate, has been synthesized and characterized by single-crystal X-ray diffraction. The title compound crystallizes in a monoclinic syste...A new compound, 3,5-dihydroxy-N′-（5-bro-2-hydroxybenzylidene）benzohydrazide hydrate, has been synthesized and characterized by single-crystal X-ray diffraction. The title compound crystallizes in a monoclinic system, space group P21/c with a = 14.267（6）, b = 8.079（4）, c = 13.157（6） , β = 108.114（4）, Z = 4, V = 1441.4（11） 3, Dc = 1.701 g/cm3, F（000） = 744.0, μ = 2.878 and S = 1.021. The final R = 0.0457 and wR = 0.1149 for 3500 observed reflections with I 〉 2 （I）. The ability with which the compound scavenges free radicals of ABTS and DPPH, IC50, is 34.13 and 101.6 μM, respectively.展开更多
A new series of Schiff base esters, 4-（dimethylamino）benzylidene-4＇-alkanoyloxyanilines containing even number of carbons at the end group of the molecules （Cn-1H2n-1COO, n = 6, 8, 10, 12, 14, 16, 18） were synthe...A new series of Schiff base esters, 4-（dimethylamino）benzylidene-4＇-alkanoyloxyanilines containing even number of carbons at the end group of the molecules （Cn-1H2n-1COO, n = 6, 8, 10, 12, 14, 16, 18） were synthesized. The present compounds were monotropic liquid crystals. It was also found that the end groups of the molecules had effect on the mesomorphic properties. C 2009 Sie Tiong Ha. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.展开更多
A new compound, 3,5-dihydroxy-N＇-（4-nitrobenzylidene）benzohydrazide （I）, has been synthesized and characterized by single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic system, space...A new compound, 3,5-dihydroxy-N＇-（4-nitrobenzylidene）benzohydrazide （I）, has been synthesized and characterized by single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic system, space group P21/c with a = 9.632（12）, b = 12.256（15）, c = 11.425（14） A, β = 105.306（11）°, Z = 4, V = 1301（3） A3, Dc = 1.538 g/cm3, F（000） = 704,μ = 0.276 and S = 1.011. The final R = 0.0444 and wR = 0.1186 for 3808 observed reflections with I〉 20（I）. We used methods such as ABTS, DPPH assays and in vitro hydroxyl radical scavenging experiment to assess the in vitro antioxidant activity of the new compound, and found that its IC50 value was 48.59 μg/mL for scavenging ABTS radicals, 48.04 μg/mL for scavenging DPPH radicals, and 1.03 mg/mL for scavenging hydroxyl radicals, indicating that it had a good in vitro antioxidant activity. We also test the antibacterial activities of this compound against three bacteria, and it showed considerable antibacterial activity against S.aureus. The MIC values of S.aureus, K.pneumoniae and P. aeruginosa are respectively 0.156, 0.625 and 1.25 mg/mL.展开更多
The title compound C（15）H（14）N4OS·H<sub>2</sub>O crystallizes in the monoclinic system, space group P21/a, with a=8. 733（3） , b= 16. 731 （4） , c=10. 476（4） A,β= 95. 41（3） °, V = 1523...The title compound C（15）H（14）N4OS·H<sub>2</sub>O crystallizes in the monoclinic system, space group P21/a, with a=8. 733（3） , b= 16. 731 （4） , c=10. 476（4） A,β= 95. 41（3） °, V = 1523. 7（8） A￣3, D<sub>c</sub>=1. 38 g/cm￣3, Z = 4,Mr= 316. 38,λ（MoKα） = 0. 71069 A, F（000） = 664,μ= 2.14 cm-1, T= 296K. Final R=0. 054,and Rω=0.063 for 1279 reflections with I≥3σ（I）. The parent structure of the molecule is a distorted six-membered ring. The effect of the steric hindrance between the two phenyls on the conjugate interactions in the heterocyclic ring has been discussed.展开更多
Single crystals of two Schiff base compounds 1 and 2 derived from 1-amino-2-hydroxypropane were obtained via condensation reaction of an amine and a reactive carbonyl group. The compounds were characterized by element...Single crystals of two Schiff base compounds 1 and 2 derived from 1-amino-2-hydroxypropane were obtained via condensation reaction of an amine and a reactive carbonyl group. The compounds were characterized by elemental analysis, IR and single-crystal X-ray diffraction. Compound 1(C(10)H(13)NO2) crystallizes in the monoclinic system, space group P21 with a = 4.487(9), b = 10.913(2), c = 9.886(19) ?, β = 97.823(3)o, V = 479.59(16) ?~3, Z = 2, Mr = 179.21, Dc = 1.241 g/cm^3, F(000) = 192, GOOF = 1.005, μ = 0.087 mm^(-1), the final R = 0.0328 and wR = 0.0738 for 1721 observed reflections with I > 2σ(I). Compound 2(C(14)H(20)N2O2) crystallizes in orthorhombic system, space group Pbca with a = 6.295(2), b = 7.290(3), c = 30.519(11) ?, V = 1400.5(9)?~3, Z = 8, Mr = 248.32, Dc = 1.178 g/cm^3, F(000) = 536, GOOF = 1.125, μ = 0.079 mm^(-1), the final R = 0.0871 and w R = 0.1748 for 1307 observed reflections with I > 2σ(I). Compound 1 exhibits a 3D supramolecular structure and compound 2 show a 3D supramolecular structure under hydrogen bonding interactions. Furthermore, the infrared stealthy performance of two Schiff base compounds and their Fe(Ⅲ) complexes were studied. The results show that their Fe(Ⅲ) complexes show lower infrared emissivity than corresponding Schiff base compounds, and the lowest infrared emissivity reaches to 0.657.展开更多
AM 1 and PM 3 SCF MO calculation have been performed to obtain molecular geometries of 7 1 isopropyl silacyclohexane based liquid crystal compounds biphenyl ethane series by energy gradient completed optimization.For ...AM 1 and PM 3 SCF MO calculation have been performed to obtain molecular geometries of 7 1 isopropyl silacyclohexane based liquid crystal compounds biphenyl ethane series by energy gradient completed optimization.For all optimized configurations,there is no imaginary frequency in vibrational analysis.The stable configuration,electronic structure,and some molecular properties of title compounds(heat of formation,dipole moment and energy level of frontal molecule orbital,etc) are frist reported.The calculated results are fully discussed with rspect to the organic structure theory.展开更多
The new compound, Ni(TSSB)(Phen)(H2O)·4H2O (TSSB=Taurine Salicylic Schiff Base, phen=O- Phenanthroline) has been synthesized and characterized by IR, elemental analysis and X-ray diffraction. The compound crystal...The new compound, Ni(TSSB)(Phen)(H2O)·4H2O (TSSB=Taurine Salicylic Schiff Base, phen=O- Phenanthroline) has been synthesized and characterized by IR, elemental analysis and X-ray diffraction. The compound crystal data: triclinic, space group P1, a=1.0497(2), b=1.1225(2), c=2.3843(4) nm, α=87.676(3)°, β= 82.957(3)°, γ=62.924(3)°; V=2.482 3(7) nm3, Z=4; Dc=1.488 g·cm-3, μ=0.920 mm-1, F(000)=1 160, Goof=1.032, (Δρ)max=899 e·nm-3, (Δρ)min=- 624 e·nm-3. The compound is a dimmer. In the complex, two Ni! were coordinated by three oxygen atoms and three nitrogen atoms while the O atoms of Ac- groups did not coordinate. The Ni! formed a distorted octahedron geometry. The compound is an three dimensional net connecting with hydrogen bonding. CCDC: 275474. The TG-IR of the complex was analyzed. The kinetics of the thermal decomposition reaction of the complex was studied under a non isothermal condition by TG-IR. TG and DTG curves indicate that the complex decom- posed in four stages: Ni(TSSB)(phen)H2O·4H2O Ni(TSSB)(phen)H2O Ni(TSSB)(phen) Ni(TSSB)展开更多
文摘SCF-MO-AM1 calculations have been per formed on 10 silacyclohex-ane-based liquid crystal compounds by energy gradient completed optimization. The stable configurations, electronic structures, heats of formation, dipole moments and ionization potentials of titled comPounds are first reported. The calculated results are.discussed relating to the classical organic electronic theory.
基金This work was supported by the State Key Basic Research and Development Plan (G1998010100) NNSFC (No. 29733090 and 29973047)
文摘The title compound, [Mn(salen)(salicyl)]?.5H2O ( H2salen = N, N?ethylenebis- (salicylideneaminato), Hsalicyl = salicylaldehyde), has been obtained from the reaction system containing (o-HOC6H4CH=NCH2)2, o-HOC6H4CHO and Mn(ClO4)2?H2O in EtOH solvent and structurally characterized. It crystallizes in the monoclinic, space group P21/c with a = 13.0548(4), b = 13.9254(4), c = 11.6630(1) ? b = 105.199(2)? V = 2046.09(9) ?, Z = 4, C23H22MnN2O5.5, Mr = 469.37, Dc = 1.524 g/cm3, F(000) = 972, m = 0.687mm-1 . R = 0.0630 and wR = 0.1142 for 1901 observed reflections with I >2(I). The Mn(Ⅲ) is coordinated by N(1), N(2), O(1) and O(2) of the Schiff base ligand and phenolate O atom of salicylaldehyde with O(3)Mn distance of 2.050(4) , forming a relatively rare five-coordinate square-pyramidal structure.
文摘The title compound of o-vanillin ethylene diamine Schiff base monoacetic acid manganese(Ⅱ) monohydrate, Mn((CH3 OC6 H3 OCHNC2H4NCHC6H3OO-CH3) (H2O) (CH3COOH). CH3OH. 2H2O, was synthesized and its crystal structurewas determined by X-ray diffraction methed. Crystal data are: Mr = 527. 43, monoclinic system, space group C2/c, Z= 8 F a= 17. 720(4), b= 12. 584(3), c= 22. 648(5)A, β= 112. 61 (3)°； V=4662(4) A, Dx=1. 503 g/cm3, μ=5. 99 cm-1, F(000) =2216. The final agreement factors are R= 0. 053 and Rw= 0. 056 for 2208 unique refiections (I>3σ(I) )- The manganese(Ⅱ) is coordinated to N(1), N (2), O(2) ) O(3) of Schiff base ligand, O atom of water and O(11) of acetic acid. They formed adistorted octahedral structure. Each asymmetry contains one solvent methanol moleculeand two solvent water molecules.
基金supported by the Scientific Research Foundation of the Education Department of Heilongjiang Province (No. 10521061)Special Foundation of Creative Talents in Science and Technology of Harbin City (No. 2006RFXXG019)Foundation in Scientific and Technical Development of Harbin Normal University (No. 08XYG-12)
文摘A new compound,N,N＇-bis[（1-phenyl-3-methyl-5-oxo-4-pyrazolinyl）-α-furylme-thylidyne]ethylenediimine （（HPMαFP）2en）,has been synthesized and characterized by IR spectra,thermogravimetric analysis and single-crystal X-ray diffraction. The title compound crystallizes in a monoclinic system,space group P21/c with a = 10.7485（11）,b = 7.6972（8）,c = 16.8367（18） ,β = 93.937（2）o,Z = 2,V = 1389.7（3） 3,Dc = 1.340 g/cm3,F（000） = 588.0,μ = 0.091 and S = 1.016. Structural analysis indicates that （HPMαFP）2en exists in an amine-one form. The molecules are well ordered through two intramolecular （N（3）-H（3）···O（1） and C（2）-H（2）···O（1）） and one intermolecular C（3）-H（3）···O（1） hydrogen bonds,leading to the formation of 1D infinite chains. The interactions of these hydrogen bonds contribute to the stabilization of the compound.
基金the National Natural Science Foundation of China (No. 30772601)Shandong province natural funded Projects (No. Q2008C17)Shandong province traditional Chinese medical science and technology development programs (No. 2009-038)
文摘A new compound, 3,5-dihydroxy-N′-（5-bro-2-hydroxybenzylidene）benzohydrazide hydrate, has been synthesized and characterized by single-crystal X-ray diffraction. The title compound crystallizes in a monoclinic system, space group P21/c with a = 14.267（6）, b = 8.079（4）, c = 13.157（6） , β = 108.114（4）, Z = 4, V = 1441.4（11） 3, Dc = 1.701 g/cm3, F（000） = 744.0, μ = 2.878 and S = 1.021. The final R = 0.0457 and wR = 0.1149 for 3500 observed reflections with I 〉 2 （I）. The ability with which the compound scavenges free radicals of ABTS and DPPH, IC50, is 34.13 and 101.6 μM, respectively.
基金Universiti Tunku Abdul Rahman(UTAR) for the research facilities andfinancial support through UTAR Vote No.6202/O05Universiti Sains Malaysia for the use of its research facilities.
文摘A new series of Schiff base esters, 4-（dimethylamino）benzylidene-4＇-alkanoyloxyanilines containing even number of carbons at the end group of the molecules （Cn-1H2n-1COO, n = 6, 8, 10, 12, 14, 16, 18） were synthesized. The present compounds were monotropic liquid crystals. It was also found that the end groups of the molecules had effect on the mesomorphic properties. C 2009 Sie Tiong Ha. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.
基金Supported by the National Natural Science Foundation of China(No.81102791)Department of Education of Liaoning Province(No.L2012378)
文摘A new compound, 3,5-dihydroxy-N＇-（4-nitrobenzylidene）benzohydrazide （I）, has been synthesized and characterized by single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic system, space group P21/c with a = 9.632（12）, b = 12.256（15）, c = 11.425（14） A, β = 105.306（11）°, Z = 4, V = 1301（3） A3, Dc = 1.538 g/cm3, F（000） = 704,μ = 0.276 and S = 1.011. The final R = 0.0444 and wR = 0.1186 for 3808 observed reflections with I〉 20（I）. We used methods such as ABTS, DPPH assays and in vitro hydroxyl radical scavenging experiment to assess the in vitro antioxidant activity of the new compound, and found that its IC50 value was 48.59 μg/mL for scavenging ABTS radicals, 48.04 μg/mL for scavenging DPPH radicals, and 1.03 mg/mL for scavenging hydroxyl radicals, indicating that it had a good in vitro antioxidant activity. We also test the antibacterial activities of this compound against three bacteria, and it showed considerable antibacterial activity against S.aureus. The MIC values of S.aureus, K.pneumoniae and P. aeruginosa are respectively 0.156, 0.625 and 1.25 mg/mL.
文摘The title compound C（15）H（14）N4OS·H<sub>2</sub>O crystallizes in the monoclinic system, space group P21/a, with a=8. 733（3） , b= 16. 731 （4） , c=10. 476（4） A,β= 95. 41（3） °, V = 1523. 7（8） A￣3, D<sub>c</sub>=1. 38 g/cm￣3, Z = 4,Mr= 316. 38,λ（MoKα） = 0. 71069 A, F（000） = 664,μ= 2.14 cm-1, T= 296K. Final R=0. 054,and Rω=0.063 for 1279 reflections with I≥3σ（I）. The parent structure of the molecule is a distorted six-membered ring. The effect of the steric hindrance between the two phenyls on the conjugate interactions in the heterocyclic ring has been discussed.
基金Supported by the National Natural Science Foundation of China(No.21264011,20961007)the State Key Laboratory of Food Science and Technology of Nanchang University(No.SKLF-ZZB-201519)。
文摘Single crystals of two Schiff base compounds 1 and 2 derived from 1-amino-2-hydroxypropane were obtained via condensation reaction of an amine and a reactive carbonyl group. The compounds were characterized by elemental analysis, IR and single-crystal X-ray diffraction. Compound 1(C(10)H(13)NO2) crystallizes in the monoclinic system, space group P21 with a = 4.487(9), b = 10.913(2), c = 9.886(19) ?, β = 97.823(3)o, V = 479.59(16) ?~3, Z = 2, Mr = 179.21, Dc = 1.241 g/cm^3, F(000) = 192, GOOF = 1.005, μ = 0.087 mm^(-1), the final R = 0.0328 and wR = 0.0738 for 1721 observed reflections with I > 2σ(I). Compound 2(C(14)H(20)N2O2) crystallizes in orthorhombic system, space group Pbca with a = 6.295(2), b = 7.290(3), c = 30.519(11) ?, V = 1400.5(9)?~3, Z = 8, Mr = 248.32, Dc = 1.178 g/cm^3, F(000) = 536, GOOF = 1.125, μ = 0.079 mm^(-1), the final R = 0.0871 and w R = 0.1748 for 1307 observed reflections with I > 2σ(I). Compound 1 exhibits a 3D supramolecular structure and compound 2 show a 3D supramolecular structure under hydrogen bonding interactions. Furthermore, the infrared stealthy performance of two Schiff base compounds and their Fe(Ⅲ) complexes were studied. The results show that their Fe(Ⅲ) complexes show lower infrared emissivity than corresponding Schiff base compounds, and the lowest infrared emissivity reaches to 0.657.
文摘AM 1 and PM 3 SCF MO calculation have been performed to obtain molecular geometries of 7 1 isopropyl silacyclohexane based liquid crystal compounds biphenyl ethane series by energy gradient completed optimization.For all optimized configurations,there is no imaginary frequency in vibrational analysis.The stable configuration,electronic structure,and some molecular properties of title compounds(heat of formation,dipole moment and energy level of frontal molecule orbital,etc) are frist reported.The calculated results are fully discussed with rspect to the organic structure theory.
文摘The new compound, Ni(TSSB)(Phen)(H2O)·4H2O (TSSB=Taurine Salicylic Schiff Base, phen=O- Phenanthroline) has been synthesized and characterized by IR, elemental analysis and X-ray diffraction. The compound crystal data: triclinic, space group P1, a=1.0497(2), b=1.1225(2), c=2.3843(4) nm, α=87.676(3)°, β= 82.957(3)°, γ=62.924(3)°; V=2.482 3(7) nm3, Z=4; Dc=1.488 g·cm-3, μ=0.920 mm-1, F(000)=1 160, Goof=1.032, (Δρ)max=899 e·nm-3, (Δρ)min=- 624 e·nm-3. The compound is a dimmer. In the complex, two Ni! were coordinated by three oxygen atoms and three nitrogen atoms while the O atoms of Ac- groups did not coordinate. The Ni! formed a distorted octahedron geometry. The compound is an three dimensional net connecting with hydrogen bonding. CCDC: 275474. The TG-IR of the complex was analyzed. The kinetics of the thermal decomposition reaction of the complex was studied under a non isothermal condition by TG-IR. TG and DTG curves indicate that the complex decom- posed in four stages: Ni(TSSB)(phen)H2O·4H2O Ni(TSSB)(phen)H2O Ni(TSSB)(phen) Ni(TSSB)
