期刊论文

中文

计算机与应用化学

1001-4160

2009

26

3

363-366

10.3969/j.issn.1001-4160.2009.03.024

湖南省自然科学基金

本校为第一机构

用G98程序在B3LYP和MP2方法上和理论上计算苯…甲基阴离子复合物以预测其构型,得4种.在考虑基组重叠误差校正基础上,得结合能,并用自然键轨道分析法讨论其相互作用.结果表明,甲基阴离子中C13与苯中的一个C原子直接相连的构型比较稳定,其结合能为-108.45 kJ/mol(B3LYP/6-31+G*)、-154.1 kJ/mol(MP2(FC)/6-311++G**).其余的构型靠碳的孤对电子与C-Hσ反键轨道作用而形成,且稳定性较差.

4 geometries of benzene…methyl anion complexes were obtained by B3LYP and MP2 methods with 6-31G~*,6-31+G~* and 6-311++G~(**) basis set.Natural bond orbital analysis was performed to reveal the origin of intermolecular interaction.To obtain the accurate binding energies,single point energy calculations and BSSE correction were performed.The results indicate that(c) configuration with C13 atom of methyl anion directly combining with C1 of benzene was re...