1. The gas-phase H-abstraction reactions of CCl3H with CX1X2•− (X1X2 = HF, HCl, HBr, HI, FF, ClCl, BrBr, and II), a DFT study.
- Author
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Liang, Jun‐Xi, Geng, Zhi‐Yuan, and Wang, Yong‐Cheng
- Subjects
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CHEMICAL reactions , *QUANTUM chemistry , *PHASE equilibrium , *HYDROGEN , *DENSITY functionals , *CARBENES , *FREE radicals , *ATOMIC orbitals - Abstract
A systematic investigation on the H‐abstraction reactions of 8 carbene radical anions with CCl3H has been performed theoretically using the popular DFT functional BHandHLYP/aug‐cc‐pVTZ/RECP level of theory. As a result, our studies strongly suggest that the reactivity of the title reactions (CX1X2•− + CCl3H) present increase in the order: CHI•− < CHBr•− < CHCl•− < CHF•− for first halogen CHX•− and CCI2•− < CBr2•− < CCl2•− < CF2•− for second halogen CX2•−, more important, the reactions of the former exhibit more activity than those of corresponding the latter. Moreover, based on the NBO analysis, the Activation Strain model analysis and the correlations analyses of activation barrier with both PA and IE, respectively, we further confirm over the conclusion. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 [ABSTRACT FROM AUTHOR]
- Published
- 2011
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