类卡宾兼有亲电和亲核双重反应活性,有关它们的实验和理论研究一直倍受注意。利用从头算方法研究饱和类卡宾曾有不少报道,已发现它们当中有许多具有新奇的分子结构,如在 H_2CLiF 的最稳定构型中,碳上的所有取代原子都处于同一半球内;而 LiCCl_3的最稳构型中的锂原子则“误向”位于三个氯原子的顶端,可视为杂原子浆烷结构。本文利用从头 Class carbene both electrophilic and nucleophilic dual reactivity, the experimental and theoretical research on them has been much attention. There have been many reports of ab initio calculations for the class of carbenes. It has been found that many of them have novel molecular structures. For example, in the most stable configuration of H_2CLiF, all the substituted atoms on carbon are in the same hemisphere; and LiCCl_3 The most stable configuration of the lithium atom is “misdirection” at the top of the three chlorine atoms, can be regarded as heteroatom plasma structure. This article uses scratch