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- W1966795621 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." @default.
- W1966795621 created "2016-06-24" @default.
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- W1966795621 date "2005-11-01" @default.
- W1966795621 modified "2023-09-25" @default.
- W1966795621 title "Quantum chemical study of hydrogen abstraction reactions of the ethynyl radical with hydrogen compounds (C2H+HX)" @default.
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- W1966795621 doi "https://doi.org/10.1016/j.theochem.2005.07.023" @default.
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