The title compound C6H4(C7H5N2)2 was prepared by the condensation of o-phenyl- enediamine with o-phthalic acid and characterized by elemental analysis, IR, UV and H NMR 1 spectra, and its stru...The title compound C6H4(C7H5N2)2 was prepared by the condensation of o-phenyl- enediamine with o-phthalic acid and characterized by elemental analysis, IR, UV and H NMR 1 spectra, and its structure was determined by single-crystal X-ray diffraction. The crystal belongs to orthorhombic system, space group Pbcn with a = 17.928(8), b = 8.828(4), c = 9.752(4)?, Z = 4, V = 1543.4(12) ?3, Dc = 1.336 g/cm3, Mr = 310.35, λ(MoKα) = 0.71073 ?, μ = 0.082 mm-1, F(000) = 648, R = 0.0405 and wR = 0.1092. A total of 1693 unique reflections were collected, of which 1319 with I > 2σ(I) were observed. It is shown that the compound molecule belongs to C2 point group. A one-dimensional chain structure was formed by the intermolecular hydrogen bonds (N(2)–H… N(1)).展开更多
The optimized molecular structure and harmonic vibrational frequencies of a 1,4-bis [ 2-（4-pyridyl）ethenyl]- benzene（BPENB） molecule were calculated via five popular density functional theory（DFI＇） methods. On ...The optimized molecular structure and harmonic vibrational frequencies of a 1,4-bis [ 2-（4-pyridyl）ethenyl]- benzene（BPENB） molecule were calculated via five popular density functional theory（DFI＇） methods. On the basis of the comparison between calculated and experimental results, it is concluded that the B3PW91 and B3LYP methods are superior to the others in optimizing structures, and the BPW91 method reproduces the observed fundamental fre-quencies most satisfactorily.展开更多
Bis(2-benzimidazolyl)propane was synthesized by the reaction of o-phenylenediamine and glutaric acid which was accelerated by microwave irradiation and catalyzed by poly phosphoric acid(PPA) under solvent-free conditi...Bis(2-benzimidazolyl)propane was synthesized by the reaction of o-phenylenediamine and glutaric acid which was accelerated by microwave irradiation and catalyzed by poly phosphoric acid(PPA) under solvent-free condition. By the method of orthogonal experiment optimize synthesis factors which affect the reation: o-Phenylent Diamine: glutaric acid:2.2∶1.0(mol:mol),PPA:9.0g,time of microwave irradiation:8min, and the power of microwave irradiation:160W. Under the optimal condition, the highest yield of Bis(2-benzimidazolyl) propane is 77.4%. The products were characterized by melting point determination, IR spectrogram,1HNMR spectra and 13CNMR spectra.展开更多
Bis(2 benzimidazolyl)disulfides 2a d have been synthesized by selective S alkylation of potassium 2 benzimidazolethiolate 1 with α,ω dibromides in tetrahydrofuran in excellent yields.All new compounds were confirmed...Bis(2 benzimidazolyl)disulfides 2a d have been synthesized by selective S alkylation of potassium 2 benzimidazolethiolate 1 with α,ω dibromides in tetrahydrofuran in excellent yields.All new compounds were confirmed by MS, 1HNMR and elemental analysis.展开更多
文摘The title compound C6H4(C7H5N2)2 was prepared by the condensation of o-phenyl- enediamine with o-phthalic acid and characterized by elemental analysis, IR, UV and H NMR 1 spectra, and its structure was determined by single-crystal X-ray diffraction. The crystal belongs to orthorhombic system, space group Pbcn with a = 17.928(8), b = 8.828(4), c = 9.752(4)?, Z = 4, V = 1543.4(12) ?3, Dc = 1.336 g/cm3, Mr = 310.35, λ(MoKα) = 0.71073 ?, μ = 0.082 mm-1, F(000) = 648, R = 0.0405 and wR = 0.1092. A total of 1693 unique reflections were collected, of which 1319 with I > 2σ(I) were observed. It is shown that the compound molecule belongs to C2 point group. A one-dimensional chain structure was formed by the intermolecular hydrogen bonds (N(2)–H… N(1)).
基金Supported by the National Natural Science Foundation of China(No.20473029)the Open Project Program of the Key Labora-tory for Supramolecular Structure and Materials of Ministry of EducationJilin University and the Fund for Doctor of Yantai University.
文摘The optimized molecular structure and harmonic vibrational frequencies of a 1,4-bis [ 2-（4-pyridyl）ethenyl]- benzene（BPENB） molecule were calculated via five popular density functional theory（DFI＇） methods. On the basis of the comparison between calculated and experimental results, it is concluded that the B3PW91 and B3LYP methods are superior to the others in optimizing structures, and the BPW91 method reproduces the observed fundamental fre-quencies most satisfactorily.
文摘Bis(2-benzimidazolyl)propane was synthesized by the reaction of o-phenylenediamine and glutaric acid which was accelerated by microwave irradiation and catalyzed by poly phosphoric acid(PPA) under solvent-free condition. By the method of orthogonal experiment optimize synthesis factors which affect the reation: o-Phenylent Diamine: glutaric acid:2.2∶1.0(mol:mol),PPA:9.0g,time of microwave irradiation:8min, and the power of microwave irradiation:160W. Under the optimal condition, the highest yield of Bis(2-benzimidazolyl) propane is 77.4%. The products were characterized by melting point determination, IR spectrogram,1HNMR spectra and 13CNMR spectra.
文摘Bis(2 benzimidazolyl)disulfides 2a d have been synthesized by selective S alkylation of potassium 2 benzimidazolethiolate 1 with α,ω dibromides in tetrahydrofuran in excellent yields.All new compounds were confirmed by MS, 1HNMR and elemental analysis.
