摘要
本文用 ab initio分子轨道法在STO-3G和6-31G水平上,全构型优化,对硝基甲烷二聚体的稳定构型进行了研究.硝基甲烷二聚体的稳定构型具有对称中心的环状结构包含由甲基氢和硝基氧组成的两个C-H…O氢键.在HF/STO-3G和HF/6-31G水平上作用能分别为-18.60kJ/mol和-25.18kJ/mol.
Ab initio molecular orbing calculations were performed on the stable nitromethane dimer at HF/STO-3 G and HF/6-31 G levels. The fully optimized structure of the dimer is cyclic structure with the symmetry center which contains two C - H...O hydrogen bonds. These two hydrogen bonds are composed of hydrogen in methyl and oxygen in nitro group. At HF/STO-3 G and HF/6-31G levels, the interaction energies of nitromethane dimer are - 18. 60 kJ/mol and - 25. 18 kJ/mol, repectively.
出处
《云南大学学报(自然科学版)》
CAS
CSCD
1998年第S3期453-454,456,共3页
Journal of Yunnan University(Natural Sciences Edition)