Hydride affinities of some substituted alkynes: Prediction by DFT calculations and rationalization by triadic formula

Hydride affinities (HAs) of the ethynes substituted by a wide range of different substituents are considered by using the density functional theory (DFT) method. A salient structural feature of the hydrides is that substituent groups assume conformations that enable an optimal resonance effect with the CC double bond.