【摘要】 用密度泛函理论 ,对类卡宾CBr3 Li进行了研究 .优化得到 4种不同的平衡构型及其相互转化的过渡态 ,并对过渡态进行了振动分析 ,确认它们均只有惟一的虚振动模式 .分析了各构型的特点 ,给出了偶极矩、电荷分布和前线分子轨道能 ,并对该类卡宾的化学性质进行了讨论 .更多还原

【Abstract】 Using B3LYP/6-311G * method, the geometries of carbenoid CBr 3Li are calculated. The transition states of isomerizarions are also found in the potential energy surface. Frequence analysis method is used to verify all the configurations. The characteristics of the different geometric configurations are discussed by means of structure analysis, population analysis, frontier orbital energy and dipole moment.更多还原