论文部分内容阅读
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。
Four species were predicted using the G98 program on the B3LYP and MP2 methods and theoretically calculating the benzene ... methyl anion complex to predict its configuration. Based on the correction of the overlap error of the basis set, we get the binding energies and discuss their interaction with the natural bond orbit analysis. The results showed that the configuration of C13 in methyl anion connected directly to one C atom in benzene was relatively stable with a binding energy of -108.45 kJ / mol (B3LYP / 6-31 + G ~ *) and -154.1 kJ / mol ( MP2 (FC) / 6-311 ++ G ~ (**)). The rest of the configuration by the carbon lone pair of electrons and C-Hσ antibonding orbit formed, and the stability is poor.