环丁烷与氟化氢形成氢键络合物的从头算研究

• 作 者: 蒋剑 方德彩 傅孝愿
• 机 构: 北京师范大学化学系,北京师范大学化学系,北京师范大学化学系,
• 出 处: 北京师范大学学报(自然科学版)
• 发表日期: 1990年03期
• 关键词: 络合物 氢键 环丁烷 电荷迁移 几何构型 氢原子 氢键络合物 能量梯度 氰化氢 量子化

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 equilibrium geometry of cyclobutane, hydrogen fluoride, and the 1: 1 hydrogen bonding complex between them was optimized using the ab initio energy gradient method (HF / 3-21G level) and found to have C_ (2v ), The hydrogen atom in hydrogen cyanide molecule forms a hydrogen bond with the midpoint of the tetracyclic ring of cyclobutane, and the distance between them is 2.199 (?). The stabilization energy of HF / 3-21G is 7.1 kJ / mol, belonging to weaker hydrogen bonds. In addition, the energy components of the energy decomposition, the stability of the complex can mainly come from electrostatic interaction and charge transfer.