Synthesis, Crystal Structure and Quantum Chemical Calculation of Benzimidazole Derivatives

Chinese Journal of Organic Chemistry ›› 2004, Vol. 24 ›› Issue (3): 300-305. Previous Articles Next Articles

苯并咪唑衍生物的合成、晶体结构及量子化学计算

卑凤利, 陈海群, 杨绪杰, 陆路德, 汪信^*

南京理工大学化工学院材料化学实验室南京 210094

收稿日期:2003-08-12 修回日期:2003-10-13 接受日期:2003-11-14 发布日期:2022-09-20

Synthesis, Crystal Structure and Quantum Chemical Calculation of Benzimidazole Derivatives

BEI, Feng-Li, CHEN, Hai-Qun, YANG, Xu-Jie, LU, Lu-De, WANG, Xin^*

Materials Chemistry Laboratory, Nanjing University of Science and Technology, Nanjing 210094

Received:2003-08-12 Revised:2003-10-13 Accepted:2003-11-14 Published:2022-09-20
Contact: *E-mail: liutaiqi@bipt.edu.cn

Abstract

Two benzimidazole derivatives, 2-benzyl-1H-benzimidazole (1) and 1-benzyl-2-phenyl-1H-benzimidazole (2), were synthesized and characterized by elemental analysis, IR, and¹H NMR spectra. Their crystal structures were determined by X-ray singlecrystal diffraction. The compoud 1 belongs to orthorhombic system with space group Pbca, a=0.93783(6) nm, b=0.97155(6) nm, c=2.49187(16) nm, V=2.2705(2) nm³, D_c=1.218 g/cm³, Z=8, F(000)=880, μ=0.073 mm^-1, R=0.0816, wR=0.1698,GOF=0.948. The compoud 2 belongs to monoclinic system with space group P2₁/c, a=0.60272(12) nm, b=1.7059(3) nm, c=1.5257(3) nm, β=91.45(3)°, V=1.5682(5) nm³, D_c=1.204 g/cm³,Z=4, F(000)=600, μ=0.071 mm^-1, R=0.0730, wR=0.1215, GOF=1.191. The DFT-B3LYP methods with 6-31G^* basis set have been applied to optimization of the title compounds 1 and 2. Their charges distribution and thermodynamic function were investigated.

Key words: benzimidazole derivative, crystal structure, quantumchemical calculation

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BEI, Feng-Li, CHEN, Hai-Qun, YANG, Xu-Jie, LU, Lu-De, WANG, Xin. Synthesis, Crystal Structure and Quantum Chemical Calculation of Benzimidazole Derivatives[J]. Chinese Journal of Organic Chemistry, 2004, 24(3): 300-305.

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苯并咪唑衍生物的合成、晶体结构及量子化学计算

Synthesis, Crystal Structure and Quantum Chemical Calculation of Benzimidazole Derivatives

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