Norrish I vs II reactions of butanal: a combined CASSCF, DFT and MP2 study

被引：18
|
作者：
Chen, XB [1 ]
Fang, WH [1 ]
机构：
[1] Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2002年 / 361卷 / 5-6期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1016/S0009-2614(02)00957-0
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：
In the present Letter, potential energy surfaces for the 1,5-H shift and alpha-bond cleavages in the S-0, T-1 and S-1 states have been investigated using the CASSCF, DFT and MP2 methods with the cc-pVDZ basis set, which provides some new insights into the mechanistic photochemistry of butanal. The 1,5-H shift proceeds mainly along the S, pathway, while the (alpha-C-C bond cleavage occurs as a result of intersystem crossing from S-1 to T-1. However, the alpha-C-H bond fission takes place with less probability. (C) 2002 Elsevier Science B.V. All rights reserved.
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页码：473 / 482
页数：10
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