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Theoretical investigation of the hydrogen abstraction reaction of the OH radical with CH3CHF2 (HFC152-a): A dual level direct density functional theory dynamics study
, Article Journal of Physical Chemistry A ; Volume 109, Issue 36 , 2005 , Pages 8158-8167 ; 10895639 (ISSN) ; Parsafar, G. A ; Sabzyan, H ; Sharif University of Technology
2005
Abstract
The hydrogen abstraction reaction of the OH radical with CH 3CHF2 (HFC152-a) has been studied theoretically over a wide temperature range, 200-3000 K. Two different reactive sites of the molecule, CH3 and CHF2 groups have been investigated precisely, and results confirm that CHF2 position of the molecule is a highly reactive site. In this study, three recently developed hybrid density functional theories, namely, MPWB1K, MPW1B95, and MPW1K, are used. The MPWB1K/6-31+G(d,p) method gives the best result for kinetic calculations, including barrier heights, reaction path information and geometry of transition state structures and other stationary points. To refine the barrier height of each...