### 宝塔烷电子结构与张力的ab initio研究

1. 西北师范学院化学系
• 出版日期:1992-03-15 发布日期:1992-03-15

### Ab initio studies on the electronic structure and strains of pagodanes

ZHAO CHUNYANG;WANG YONGCHENG;WEI TONGSHI

• Online:1992-03-15 Published:1992-03-15

The geometries of pagodanes were optimized by the MNDO procedure. The anal. of atomic charges and MO compns. obtained from ab initio calcns. shows that the properties of pagodane are similar to those of its diene valence isomer and that the 4 central C atoms in pagodanes may be more active in chem. reactions. A 4-center/2-electron delocalized system is formed in the plane of the 4 central carbons in pagodane dication, which resembles the cyclobutane dication. Bond strain in pagodanes is much less than in small propellanes, which are not stable. This can explain the rigidity and stability of pagodane framework.