THEORETICAL STUDIES ON THE MECHANISM OF CHLORINATION REACTION OF TRICHLOROGERMYL ACRYLIC ACID
Y.Z. Fang, W.Y. Ma, J.H. Zhou, Y. Liu
Ключевые слова: Germyl, crylic acid, density functional theory, potential energy calculations, transition state
Страницы: 593-597
Аннотация
The mechanism of the chlorination reaction of trichlorogermyl acrylic acid has been studied systematically using quantum chemistry methods. Geometries of reactants, transition states and products have been optimized at the B3LYP/6-311G(<i>d</i>,<i>p</i>) level. Vibrational frequencies, IR intensities and relative energies for various stationary points have been determined. The reaction pathways have been identified by intrinsic reaction coordinate (IRC) calculations. Theoretical analysis provides conclusive evidence that the process proceeds through two and three pathways for the first and second reaction steps, respectively.
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