Theoretical Study of the Hydrogen Bonding between Pyrrole and HCl,CHCl3

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (12): 1171-1175. Previous Articles Next Articles

吡咯与HCl和CHCl₃分子间Cl(C)—H…π型氢键的理论研究

史福强, 安静仪, 李文, 赵濉, 俞稼镛

中国科学院理化技术研究所, 北京, 100101

投稿日期:2003-09-11 修回日期:2003-12-10 发布日期:2014-02-17
通讯作者: 史福强,E-mail:shifq1976@sohu.com E-mail:shifq1976@sohu.com
基金资助:
国家重点基础研究规划(No.G19990225)资助项目.

Theoretical Study of the Hydrogen Bonding between Pyrrole and HCl,CHCl₃

SHI Fu-Qiang, AN Jing-Yi, LI Wen, ZHAO Sui, YU Jia-Yong

Technical Institute of Physics and Chemistry of the Chinese Academy of Sciences, Beijing 100101

Received:2003-09-11 Revised:2003-12-10 Published:2014-02-17

Abstract

Geometries of pyrrole and HCl monomers were calculated at HF/6-31G(d,p), MP2/6-31G(d,p) respectively. The outcome indicates that MP2/6-31G(d,p) is the better method. The structures, vibrational frequencies, and interaction energies of the hydrogen-bonding complexes between HCl, CHCl₃ and pyrrole were examined using the M∅ller-Plesset (second order) theory. Full geometry optimization of these complexes were calculated using the 6-31G(d,p) basic sets. After BSSE (basic set superposition error) by the counterpoise method and ZPE correction, the interaction energies of the pyrrole-HCl (CHCl₃) complexes were calculated at the MP2 level with the aug-cc-pVDZ basis set to be about -18.45 and -24.45 kJ/mol, respectively. The H—Cl and H—C stretching modes of complexes are red-shifted and blue-shifted relative to those of the monomer, respectively. Charge transfer of the two complexes is 0.0155e and 0.0098e, respectively.

Key words: ab initio, pyrrole-HCl complex, pyrrole-CHCl

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SHI Fu-Qiang, AN Jing-Yi, LI Wen, ZHAO Sui, YU Jia-Yong. Theoretical Study of the Hydrogen Bonding between Pyrrole and HCl,CHCl₃[J]. Acta Chimica Sinica, 2004, 62(12): 1171-1175.

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吡咯与HCl和CHCl₃分子间Cl(C)—H…π型氢键的理论研究

Theoretical Study of the Hydrogen Bonding between Pyrrole and HCl,CHCl₃

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吡咯与HCl和CHCl3分子间Cl(C)—H…π型氢键的理论研究