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《Chinese Journal of Organic Chemistry》 2004-03
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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)  
Two benzimidazole derivatives, 2-benzyl-1H-benzimidazole (1) and 1-benzyl-2-phenyl-1H-benzimidazole (2), were synthesized and characterized by elemental analysis, IR and 1H NMR spectra. Their crystal structures were determined by X-ray single crystal 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) nm 3, D c=1.218 g/cm 3, 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 P2 1/c, a=0.60272(12) nm, b=1.7059(3) nm, c=1.5257(3) nm, β=91.45(3)°, V=1.5682(5) nm 3, D c=1.204 g/cm 3, 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 quantum chemical calculation
【Fund】： 国家自然科学基金(No.50 372 0 2 8)资助项目
【CateGory Index】： O626
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