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Citation: Fang Wei-Hai, Fang De-Cai, Liu Ruo-Zhuang. AM1 Study of the Photodecarboxylation Reaction of Acrylic acid in the Gas Phase[J]. Acta Physico-Chimica Sinica, ;1993, 9(06): 788-790. doi: 10.3866/PKU.WHXB19930612 shu

AM1 Study of the Photodecarboxylation Reaction of Acrylic acid in the Gas Phase

1.
Department of Chemistry, Beijing Normal Univeristy, Beijing 100875

Received Date: 12 May 1992
Available Online: 15 December 1993

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 combintion 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 intermedi-ates 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.
- Acrylic acid; Photodecarboxylation reaction; Semi-empirical self-consistent-field molecular ordital method
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