MNDO, AM1 AND PM3 SEMIEMPIRICAL MOLECULAR-ORBITAL STUDY OF 1-FLUOROSILATRANE

被引：19

作者：

CSONKA, GI ^{[1
]}

HENCSEI, P ^{[1
]}

机构：

[1] TECH UNIV BUDAPEST,DEPT INORGAN CHEM,H-1521 BUDAPEST,HUNGARY

来源：

JOURNAL OF ORGANOMETALLIC CHEMISTRY | 1993年 / 446卷 / 1-2期

关键词：

D O I：

10.1016/0022-328X(93)80040-I

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

MNDO, AM1 and PM3 semiempirical models have been employed to study the bonding and structure of 1-fluorosilatrane using full geometry optimization. Heats of formations were calculated at different Si-N distances between 200 pm and 360 pm. Two minima were found on the energy profile when C3 Symmetry was retained. A third local energy minimum has been found, in a non-symmetrical conformation.

引用

页码：99 / 106

页数：8

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