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0.228～0.264 nm,作用能为—19～—24 kJ/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。
A thereoretical study on the interaction of formaldehyde with acetaldehyde, methyl ether and nitromethane was carried out by STO-3G and 6-31G. By fully geometry of geometry optimized at 6-31G level, the most stable geometries of all complexes are coplanar cyclic structures containing two hydrogen bonds C-H-O. The distances of H-O are 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-3G underestimate the binding energies and are not fully consistent with those of 6-31G in geometries of the complexes.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1991年第11期1495-1498,共4页
Chemical Journal of Chinese Universities
关键词
甲醛
乙醛
甲醚
硝基甲烷
从头算
Ab initio, Intermolecular interaction, Hydrogen bond
