1－氟杂氮硅三环的从头计算研究

A THEORITICAL STUDY ON 1-FLUOROSILATRANE

１－氟杂氮硅三环的从头计算研究叶松，戴树珊，刘有德（云南大学化学系昆明６５００９１）（云南教育学院化学系）关键词１－氟杂氮硅三环，硅的ｄ轨道，从头计算杂氮硅三环类化合物是一类有希望的新兴的生物活性物质［１］。它的基本结构为：Ｒ－Ｓｉ（ＯＣＨ２ＣＨ２）...

The structure and chemical bonds of 1-Fluorosiltrane have been studied by ab initio method.The basis set includes the contractive 3d orbitals(STO-3G) of silicon to study bonding roles of silicon's 3d orbitals in 1-Fluorosilatrane.It has been shown that the 3d orbitals of silicon in Fluorosilatrane and it's analogues play important role for forming(p-d)σ,(p-d)πof Si-F bond and(p-d)σ of N→Si coordinate bond.