Synthesis, Crystal Structure and Theoretical Calculations of N-Benzyl-1-(5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl)cyclopentanamine  

作　　者：ALI Ramazania FATEMEH Zeinali Nasrabadi YOUNES Hanifehpour SANG WOO Jooc MASOOME Sheikhi KATARZYNA Slepokura TADEUSZ Lis FARIDEH Gouranlou 

机构地区：[1]Department of Chemistry, University of Zanjan, PO Box 45195-313, Zanjan, Iran [2]Department of Chemistry, Faculty of Valiasr, Tehran Branch, Technical and Vocational University, Tehran, Iran [3]School of Mechanical Engineering, Yeungnam University, Gyeongsan 712- 749, Republic of Korea [4]Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran [5]Faculty of Chemistry, University of Wroclaw, 14 Joliot-Curie St., 50-383 Wroclaw, Poland [6]Department of Biosctence and Biotechnology, Malek Ashtar University of Technology, Tehran, Iran

出　　处：《Chinese Journal of Structural Chemistry》2018年第5期679-692,共14页结构化学（英文）

基　　金：supported by the University of Zanjan;the grant NRF-2015-002423 of the National Research Foundation of Korea

摘　　要：N-benzyl-1-（5-（3-chlorophenyl）-1,3,4-oxadiazol-2-yl）cyclopentanamine was synthesized via one-pot reaction of appropriate benzylamine, cyclopentanone,（N-isocyanimino）triphenylphosphorane and m-chlorobenzoic acid. The quantum theoretical calculations for crystal structure were performed by density functional theory（DFT/B3LYP/6-311＋G＊）. From the optimized structure, geometric parameters were obtained and experimental measurements were compared with the calculated data. Frontier molecular orbitals（FMOs）, total density of states（DOS）, molecular electrostatic potential（MEP）, molecular properties, natural charges, NMR parameters and NBO analysis for the product were investigated by theoretical calculations.N-benzyl-1-（5-（3-chlorophenyl）-1,3,4-oxadiazol-2-yl）cyclopentanamine was synthesized via one-pot reaction of appropriate benzylamine, cyclopentanone,（N-isocyanimino）triphenylphosphorane and m-chlorobenzoic acid. The quantum theoretical calculations for crystal structure were performed by density functional theory（DFT/B3LYP/6-311＋G＊）. From the optimized structure, geometric parameters were obtained and experimental measurements were compared with the calculated data. Frontier molecular orbitals（FMOs）, total density of states（DOS）, molecular electrostatic potential（MEP）, molecular properties, natural charges, NMR parameters and NBO analysis for the product were investigated by theoretical calculations.

关 键 词：N-isocyaniminotriphenylphosphorane CYCLOPENTANONE m-chlorobenzoic acid 1 3 4-oxadiazole aza-Wittig reaction DFT NBO analysis 

分 类 号：TQ320.662[化学工程—合成树脂塑料工业] TQ325.3