Methyl and phenyl substitution effects on the proton affinities of hydrides of first and second row elements and substituent effects on the proton affinities of ring carbons in benzene: A DFT study

Proton affinities (PAs) of a series of H-X compounds and the corresponding methyl-(H3C-X) and phenyl -(Ph-X) substituted derivatives with a variety of proton acceptor atoms, such as C, O, N, Si, P, S Cl was determined by density functional theory. The results indicate a substituent effect on PAs and this substituent effect on the PAs of the ring carbon atoms follow a good Hammett-type correlation.