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用ab initio(3-21G)方法对亚烷基卡宾H_2C—C的单线态及三线态结构进行了电子密度拓扑分析,说明了它们的亲电、亲核反应方向,讨论了亚烷基锂氟类卡宾H_2C—CLiF的4种构型,论证了该分子中不存在四元环结构、Li—C键以静电作用为主的特性,并预测了加成反应机理。
The ab initio (3-21G) method was used to conduct the electronic density topological analysis of the singlet and triplet structures of alkylene carbene H_2C-C, indicating their electrophilic and nucleophilic reaction directions. The effects of alkylidene fluoride The four configurations of carbene H_2C-CLiF demonstrate that there is no four-membered ring structure in the molecule and that the Li-C bond is dominated by electrostatic interaction and the adduct mechanism is predicted.