Theoretical Studies on Photodissociation Mechanism of Glycoladehyde

Chem. J. Chinese Universities ›› 2011, Vol. 32 ›› Issue (7): 1588.

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Theoretical Studies on Photodissociation Mechanism of Glycoladehyde

CI Cheng-Gang, DUAN Xue-Mei, LIU Jing-Yao*, SUN Chia-Chung

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China

Received:2010-09-02 Revised:2010-10-19 Online:2011-07-10 Published:2011-06-02
Contact: LIU Jing-Yao E-mail:ljy121@jlu.edu.cn
Supported by:
国家自然科学基金(批准号: 20303007, 20973077)和教育部新世纪优秀人才支持计划(NCET)资助.

Abstract

Abstract: The electronic structures of the stationary points and dissociation potential energy surfaces (PES) of glycolaldehyde （HOCH2CHO） in the lowest three electronic states (S0, S1 and T1) have been calculated at the CASPT2//CASSCF/6-311+G(2df, 2p) level of theory by using the multi-reference state method. Combining with the surface intersection points, the wavelength-dependent photolysis mechanisms leading to probable photolysis products have been elucidated. It is shown that in the experimental photolysis wavelength range of 240 – 400 nm, the HOCH2CHO molecule mainly occurs the dissociation reactions on the S1 surface or decays to the ground state via the S0 and S1 vibronic interaction, followed by S0 dissociation reactions. The C-C bond fission to yield ground-state products HOCH2 (2A′）+ HCO (2A′) is the dominant pathway, while in the certain wavelength range, the S0 concerted channel to produce CH3OH (A′) + CO (A1), H-elimination of the aldehyde group and OH-elimination channels are also energetically accessible. The present calculated results show good agreement with the experimental observations.

Key words: Reaction mechanism, Glycolaldehyde, Photodissociation, Potential energy surface

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CI Cheng-Gang, DUAN Xue-Mei, LIU Jing-Yao*, SUN Chia-Chung. Theoretical Studies on Photodissociation Mechanism of Glycoladehyde[J]. Chem. J. Chinese Universities, 2011, 32(7): 1588.

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Theoretical Studies on Photodissociation Mechanism of Glycoladehyde

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