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

被引：1

作者：

ALI Ramazani ^{[1
]}

FATEMEH Zeinali Nasrabadi ^{[1
,2
]}

YOUNES Hanifehpour ^{[3
]}

SANG WOO Joo ^{[3
]}

MASOOME Sheikhi ^{[4
]}

KATARZYNA lepokura ^{[5
]}

TADEUSZ Lis ^{[5
]}

FARIDEH Gouranlou ^{[6
]}

机构：

[1] Department of Chemistry, University of Zanjan

[2] Department of Chemistry, Faculty of Valiasr, Tehran Branch,Technical and Vocational University

[3] School of Mechanical Engineering, Yeungnam University

[4] Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University

[5] Faculty of Chemistry, University of Wroc?aw

[6] Department of Bioscience and Biotechnology, Malek Ashtar University of Technology

来源：

结构化学 | 2018年 / 37卷 / 05期

关键词：

N-isocyaniminotriphenylphosphorane; cyclopentanone; m-chlorobenzoic acid; 1,3,4-oxadiazole; aza-Wittig reaction; DFT; NBO analysis;

D O I：

10.14102/j.cnki.0254-5861.2011-1720

中图分类号：

O624.6 [脂环族含氮化合物];

学科分类号：

070303 ; 081704 ;

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.

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页码：679 / 692

页数：14

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