AM1 STUDY OF THE PHOTODECARBOXYLATION REACTION OF ACRYLIC ACID IN THE GAS PHASE

被引：2

作者：

Fang Weihai ^{[1
]}

Fang Decai ^{[1
]}

Liu Ruozhuang ^{[1
]}

机构：

[1] Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 1993年 / 9卷 / 06期

关键词：

Acrylic acid; Photodecarboxylation reaction; Semi-empirical self-consistent-field molecular ordital method;

D O I：

10.3866/PKU.WHXB19930612

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 this parper, the decarboxylation reaction of acrylic acid in the singlet and triplet excited states were investigated by semi-empirical self-consistent-field molecular orbital method (AM1). Our results support the mechanism of photolysis proposed th Robert. In combination with experiment, it can be deduced that the first step of photodecarboxylation reaction is in the singlet pathway, the second step in triplet pathway. The reactants, transition states, reaction intermediates and products corresponding to the singlet and triplet pathways were optimized by gradient techniques. All of the transition states and intermediates were confirmed by full vibrational analysis.

引用

页码：788 / 790

页数：3

共 6 条

[1]

BANFORD CH, 1960, J POLYM SCI, V48, P37

[2] STUDIES IN PYROLYSIS .25. ACRYLIC METHACRYLIC AND CROTONIC ACID AND SOME DERIVATIVES - NOVEL DECARBONYLATION OF ALPHABETA-UNSATURATED CARBOXYLIC ACIDS [J].

FORMAN, RL ;

MACKINNON, HM ;

RITCHIE, PD .

JOURNAL OF THE CHEMICAL SOCIETY C-ORGANIC, 1968, (16) :2013-+

[3]

HERZBERG G, 1966, ELECTRONIC SPECTRA P, P597

[4]

PETER E, 1990, COLLECT CZECH CHEM C, V55, P1399

[5]

ROBERT NR, 1990, J AM CHEM COMMUN, V55, P1399

[6] THEORETICAL-STUDY ON THE MECHANISM OF THE THERMAL DECARBOXYLATION OF ACRYLIC AND BENZOIC-ACIDS - MODELS FOR AQUEOUS-SOLUTION [J].

RUELLE, P .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1987, 8 (02) :158-169

← 1 →