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Quantum chemical study of hydrogen abstraction reactions of the ethynyl radical with hydrogen compounds (C2H+HX) |
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| Authors: | Hue Minh Thi Nguyen Asit K Chandra Shaun A Carl Minh Tho Nguyen |
| Institution: | aDepartment of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Heverlee, Belgium bDepartment of Chemistry, North-Eastern Hill University, Shillong, Meghalaya 793022, India |
| Abstract: | We have theoretically investigated the hydrogen abstraction reactions of ethynyl radical with simple hydrogen compounds, C2H+HX, using quantum chemical computations. Computations have been performed using the density functional theory with the recently proposed MPW1K functional and the 6-311++G(3df,2p) basis set. An analysis of the resulting energy barriers for hydrogen abstraction reactions has been carried out using the bond dissociation energy of the breaking X–H bond and DFT-based reactivity parameters to rationalize the reaction behavior. |
| Keywords: | Hydrogen abstraction reactions Ethynyl radical Hydrogen compounds |
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