HCN与CO,CO_2,H_2CO形成氢键的从头算研究

• 作 者: 陈丽涛 陈光巨 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 100875 北京,100875 北京,100875 北京
• 出 处: 北京师范大学学报(自然科学版)
• 发表日期: 1993年03期
• 关键词: HCN CO_2 H_2CO 几何构型 氢氰酸分子 电荷迁移 能量分解 轨道重叠布居 键能 键长 能量梯度

采用ab intio能量梯度方法(3-21 G基组)分别优化了HCN与CO,CO_2和H_2CO3个分子形成的氢键络合物的几何构型.结果表明,CO,CO_2和H_2CO中氧原子能够与HCN中的氢原子形成氢键,且三者的氢键键能依次增大,分别为18.2,21.9和34.6 kJ·mol~(-1),氢键键长依次减少,分别为0.2119,0.204 4和0.195 0 nm.此外,能量分解的结果表明,氢键的形成主要是靠静电相互作用能及电荷迁移能.

The geometries of hydrogen bonding complexes formed by HCN and CO, CO_2 and H_2CO3 molecules were optimized by Ab initio energy gradient method (3-21G basis set). The results show that the oxygen atoms in CO, CO_2 and H_2CO can be Hydrogen bonds with HCN form hydrogen bonds, and the hydrogen bonding energy of the three hydrogen bonds increase successively, which are 18.2, 21.9 and 34.6 kJ · mol -1, respectively, and the hydrogen bond lengths decrease in turn, which are respectively 0.2119 and 0.204 4 and 0.195 0 nm. In addition, the energy decomposition results show that the formation of hydrogen bonds mainly rely on the electrostatic interaction energy and charge transfer energy.