Quantum chemical study of hydrogen abstraction reactions of the ethynyl radical with hydrogen compounds (C2H+HX)

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.