Edge or "vertex" inversion at phosphorus in the cis-trans isomerization of diazadiphosphetidines?: Model MNDO and ab initio molecular orbital calculations

被引：6
作者：
Silaghi-Dumitrescu, I [1 ]
Lara-Ochoa, F
Haiduc, I
机构：
[1] Univ Babes Bolyai, Fac Chim, RO-3400 Cluj Napoca, Romania
[2] Natl Autonomous Univ Mexico, Inst Quim, Mexico City 04510, DF, Mexico
来源：
MAIN GROUP CHEMISTRY | 1998年 / 2卷 / 04期
关键词：
D O I：
10.1080/10241229812331341509
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Ab initio (3-21G(*), MP2/3-21G(*), MP2/3-21G(*)) molecular orbital calculations show that the cis-tuans interconversion of diazadiphosphetidines proceeds rather via an "edge" inversion than the classical "vertex" inversion at phosphorus. The semiempirical MNDO results are largely of the same quality as those obtained with the 3-21G(*) basis.
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页码：309 / 314
页数：6
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