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.

引用

页码：473 / 482

页数：10

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