摘要
用ab initio能量梯度法(HF/3-21G水平)优化了环丁烷、氟化氢及它们之间的1:1氢键络合物的平衡几何构型,发现这种络合物具有C_(2v)对称性,氰化氢分子中氢原子与环丁烷四元环一边的中点形成氢键,并相距2.199(?).HF/3-21G给出该络合物的稳定化能为7.1kJ/mol,属于较弱的氢键。此外,从能量分解所得的各能量分量看,该络合物的稳定化能主要来自于静电作用和电荷迁移作用。
The geometry of the complex between cyclobutane and hydro- gen fluoride is optimized with the ab initio energy gradient technique at the HF/3-21G level.It is found that this complex has a C_(2v) symmetry, with the hydrogen fluoride molecule perpendicular to one edge of the 4- membered ring of cyclobutane. The H atom in hydrogen fluoride is 2.199■ apart from the middle point of this edge of cyclobutane molecule. The cal- culated H-bond energy is 7.1kJ/mol, therefore, the H-bond is a rather weak one. In adition, from the results of energy decomposition, it can be realized that electrostatic interaction (ES) and charge transfer (CT)are the main contributions to the stabilization energy of this complex.
出处
《北京师范大学学报（自然科学版）》
CAS
CSCD
1990年第3期75-77,共3页
Journal of Beijing Normal University(Natural Science)
基金
国家自然科学基金
关键词
环丁烷
氟化氢
络化合
氢键
从头算
cyclobutane, hydrogen fluoride, H-bonded complex, energy decomposition
