Chem. J. Chinese Universities

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Density Functional Theory Study on the Reactions of Pyrazole Derivatives with CH3I

SHEN Fu-Gang, DUAN Wen-Yong, SUN Hong-Wei, CHEN Lan, CHEN Pei-Quan, LAI Cheng-Ming, LI Zheng-Ming   

  1. College of Chemistry, Nankai University, Tianjin 300071, China
  • Received:2005-09-28 Revised:1900-01-01 Online:2006-11-10 Published:2006-11-10

Abstract: Density functional(B3LYP) calculations, using the 6-31G* and LANL2DZdp ECP Polarization basis sets, were employed to study the reaction pathway involving 3-methylthio-4-cyano-pyrazole and iodomethane. According to the structure of pyrazole derivatives, two possible reaction pathways were examined. Pathway Ⅰ proceeded associated with the dehydrogenation of the reactants and the attack of CH3I on both nitrogen atoms of pyrazole. Pathway Ⅱ was as follows: first, due to the hydrogen transfer of the reactants, two isomers are formed; then CH3I attacks on nitrogen atom of the isomers to form intermediates; finally the intermediates dehydroiodinate to form two products. The results from the calculation suggest that pathway Ⅱ is the dominant reaction channel.

Key words: Density functional theory, Transition state, Pyrazole derivatives, Reaction pathway

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