Chem. J. Chinese Universities

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Theoretical Study on the Mechanism of Reaction of Pentafulvenone with Hydrocyanic Acid

PAN Xiu-Mei1,2, LIU Ying2, YUAN Hui-Juan2, LI Ze-Sheng1*, SUN Chia-Chung1, WANG Rong-Shun2   

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China
  • Received:2006-07-10 Revised:1900-01-01 Online:2007-04-10 Published:2007-04-10
  • Contact: LI Ze-Sheng

Abstract: The reaction mechanism of pentafulvenone with hydrocyanic acid is studied theoretically at the MP2/6-311+G**//B3LYP/6-311+G** level. We found a complex, two intermediates, thirteen transition states and eight products. Our results show that the reaction has two attacking forms, which are HCN attacking CO double bond and CC double bond of pentafulvenone. Each kind of attacking form includes two reactive paths. The tautomerizations of the products include two kinds of processes, which are the tautomerizations of the same kind and the different kinds of cyclopentadienyl acetonitrile acids. In the process, the b kind of cyclopentadienyl acetonitrile acids is the most stable products.

Key words: Pentafulvenone, Hydrocyanic acid, Mechanism, Tautomerization

CLC Number: 

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