TRANSITION STRUCTURES FOR H-2 ELIMINATION FROM XH4 HYPERVALENT SPECIES (X = S, SE AND TE) - ABINITIO MO STUDY

被引：33
作者：
MOC, J
DORIGO, AE
MOROKUMA, K
机构：
[1] INST MOLEC SCI, OKAZAKI, AICHI 444, JAPAN
[2] WROCLAW UNIV, INST CHEM, PL-50383 WROCLAW, POLAND
来源：
CHEMICAL PHYSICS LETTERS | 1993年 / 204卷 / 1-2期
基金：
日本学术振兴会;
关键词：
D O I：
10.1016/0009-2614(93)85606-O
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Ab initio MO calculations on the fragmentation of hyper-valent XH-4 (X = S, Se and Te) to XH-2 and H-2 show that the most favorable transition structure is highly polarized with C1 symmetry, which can be viewed as a trigonal bipyramid where one apical and one equatorial ligand are coupled. The least-motion C2v transition state previously obtained theoretically is much higher in energy.
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页码：65 / 72
页数：8
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