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- Publisher
- Wiley
- Copyright
- Copyright © 2016 Wiley Periodicals, Inc.
- ISSN
- 1042-7163
- eISSN
- 1098-1071
- DOI
- 10.1002/hc.21317
- Publisher site
- See Article on Publisher Site
Abstract
The effects of halogen substituents on the reactivity are characterized by the hybrid B3LYP and BHandHLYP functionals of density functional theory using the aug‐cc‐pVDZ basis set. The species XO− and CY3H, where X, Y = F, Cl, and Br, have been chosen as model reactants in this work. Also, the mechanism of the hydrogen abstraction (HAT) reaction has been used to study the chemical reactivity of these anionic reactions. Our theoretical findings suggest that the relative reactivity of the CY3H + XO− reactions increases as Y goes from F to Br and decreases as X goes from F to Br. Moreover, among all reactions investigated in this study, the special role of the Y has very dominant effect on activation of the C–H bond in CY3H when XO− attacks the CY3H. Again, through the transition state theory the rate constants at 298–1000 K are also evaluated for the HAT reactions, indicating the lower the temperature the faster is the chemical reaction.
Journal
Heteroatom Chemistry – Wiley
Published: Jul 1, 2016