Journal :   Asian Journal of Research in Chemistry

Volume No. :   6

Issue No. :  11

Year :  2013

Pages :   1054-1059

ISSN Print :  0974-4169

ISSN Online :  0974-4150


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Theoretical Study on the Mechanism of the Multi-Channel Reaction Between (2E,4E)-6-Hydroxyhexa-2,4-Dien-1-Ylium and Furan-2,5-Dione



Address:   Qi-Shan Hu*, Pei-Yi Wang
College of Chemistry and Chemical Engineering, Sichuan University of Arts and Science, Dazhou, 635711, People’s Republic of China
*Corresponding Author
DOI No:

ABSTRACT:
The mechanism of the multi-channel reaction (2E,4E)-6-hydroxyhexa-2,4-dien-1-ylium + furan-2,5-dione was investigated by density functional theory (DFT). The geometries and the frequencies of reactants, intermediates, transition states, and products were calculated at the B3LYP/6–311G(d) level. The vibration analysis and the IRC analysis demonstrated the authenticity of transition states, and the reaction processes were confirmed by the changes of charge density at bond-forming critical point. Four alternative reaction channels have been investigated. The reaction channel of producing (3aR,4S,5S,7aR)-5-methyl-3-oxo-1,3,3a,4,5,7a-hexahydroisobenzofuran-4-carboxylic acid is the major channel and the others are minor channels.
KEYWORDS:
Reaction mechanism; transition states; density functional theory; multi-channel reaction.
Cite:
Qi-Shan Hu, Pei-Yi Wang. Theoretical Study on the Mechanism of the Multi-Channel Reaction Between (2E,4E)-6-Hydroxyhexa-2,4-Dien-1-Ylium and Furan-2,5-Dione. Asian J. Research Chem. 6(11): November 2013; Page 1054-1059.
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