高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (11): 1495.

• 论文 • 上一篇    下一篇

甲醛与乙醛、甲醚、硝基甲烷相互作用的从头算研究

蔡国强1, 董南2, 俞庆森3, 宗汉兴3   

  1. 1. 浙江大学化学系, 杭州, 310027;
    2. 杭州大学化学系;
    3. 浙江大学化学系
  • 收稿日期:1990-06-09 出版日期:1991-11-24 发布日期:1991-11-24
  • 通讯作者: 蔡国强

Ab Initio Studies on the Interaction of Formaldehyde with Acetaldehyde, Methyl Ether and Nitromethane

Cai Guo-qiang1, Yu Qing-sen2, Zong Han-xing3, Dong Nan3   

  1. 1. Department of Chemistry, Zhejiang University, Hangzhou;
    2. Department of Chemistry Hangzhou University, Hangzhou;
    3. Department of Chemistry, Hangzhou University, Hangzhou
  • Received:1990-06-09 Online:1991-11-24 Published:1991-11-24

摘要: 用6-31G、全构型优化,研究了甲醛与乙醛、甲醚、硝基甲烷的相互作用。结果表明所有超分子稳定构型都包含2个C-H-O氢键的平面环状结构。H-O距离为0.228~0.264nm,作用能为-19~-24kJ/mol,与二聚水的作用能接近。稳定性主要取决于甲基上取代基Y吸电子能力以及环状结构中氢键张力。STO-3G不很适用于研究这类分子的相互作用。

关键词: 从头计算, 分子间相互作用, 氢键

Abstract: Athereoretical study on the interaction of formaldehyde with acetaldehyde, methyl ether and nitromethane was carried out by STO-3Gand 6-31G. By fully geometry of geometry optimized at 6-31Glevel, the most stable geometries of all complexes are coplanar cyclic structures containing two hydrogen bonds C-H-O. The distances of H-Oare between 0.228 and 0. 264 nm. The interaction energies are between -17. 31 and -24. 29 kJ/mol, which are in the same order as the binding energy of water dimer. The stabilities of complexes depend mainly on the abilities of electron with drawing substituents linking to methyl and the strain of hydrogen bond in cyclic structures. The results of STO-3Gunderestimate the binding energies and are not fully consistent with those of 6-31Gin geometries of the complexes.

Key words: Ab initio, Intermolecular interaction, Hydrogen bond

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