2-Chloromethyl-3H-benzoimidazol-1-ium Nitrate: Crystal Structure, Protonation Character and Quantum Chemical Study

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (3): 328-334. Previous Articles Next Articles

2-氯甲基苯并咪唑硝酸盐的晶体结构、质子化特征及量子化学理论研究

卑凤利, 陈海群, 杨绪杰, 陆路德, 汪信

南京理工大学材料化学实验室, 南京, 210094

投稿日期:2003-04-14 修回日期:2003-12-03 发布日期:2014-01-26
通讯作者: 汪信,E-mail:Wxin@public1.ptt.js.cn;Tel:025-4315270;Fax:025-4432747. E-mail:Wxin@public1.ptt.js.cn
基金资助:
国家自然科学基金(No.50372028)资助项目.

2-Chloromethyl-3H-benzoimidazol-1-ium Nitrate: Crystal Structure, Protonation Character and Quantum Chemical Study

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:2003-04-14 Revised:2003-12-03 Published:2014-01-26

Abstract

2-Chloromethyl-3 H-benzoimidazol-1-ium nitrate was synthesized and characterized by elemental analysis,IR,1H NMR and TG/DTA.Its single crystals were determined by X-ray single crystal diffraction.The compound belongs to monoclinic system with space group P2₁/n,a=0.74189(3)nm,b=1.53064(6)nm,c=0.92657(3)nm,β=102.449(2)°,V=1.02744 nm3,D_c=1.484 g/cm³,Z=4,F(000)=472,μ=0.363 mm^-1,R=0.0671,wR=0.1546,GOF=0.854.Furthermore,the optimized geometry,charge distribution,vibration spectra and molecular total energy of 2-chloromethyl2benzoimidazol and 2-chloromethyl-3 H-benzoimidazol-1-ium cation were obtained by quantum chemical method at the MP2/6-311G^**,B3L YP/6-311G^**and HF/6-311G^** levels.The calculated results reveal that the title compound has a strong proton affinity,which is consistent with the result from single crystal structure.

Key words: 2-chloromethyl-3 H-benzoimidazol derivative, crystal structure, quantum chemical calculation

Cite this article

BEI Feng-Li, CHEN Hai-Qun, YANG Xu-Jie, LU Lu-De, WANG Xin. 2-Chloromethyl-3H-benzoimidazol-1-ium Nitrate: Crystal Structure, Protonation Character and Quantum Chemical Study[J]. Acta Chimica Sinica, 2004, 62(3): 328-334.

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2-氯甲基苯并咪唑硝酸盐的晶体结构、质子化特征及量子化学理论研究

2-Chloromethyl-3H-benzoimidazol-1-ium Nitrate: Crystal Structure, Protonation Character and Quantum Chemical Study

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