Computational Study of Thermochemical Parameters and Gas Phase Reactivity of Benzenne Derivatives

Abstract

- Introduction - Bond Dissociation Enthalpies - Effect of substituents on the P-H bond dissociation enthalpies of phenylphosphines and proton affinities of phenylphosphine anions a DFT study - The S-H bond dissociation enthalpies and acidities of para and meta substituted thiophenols - Theoretical study of substituent effects on the S-H bond dissociation energy and ionization energy of 3-pyridinethiol - Protonation and methylation of thiopheol, thioanisole and their halogenated derivaties - Sites of protonation in aniline and its derivatives - Methyl and phenyl substitution effects - Conclusions and further outlook