Theoretical investigation on electrophilicity indexes and proton affinities of some boron-nitrogen open-chain species

Abstract

Some neutral boron-nitrogen open-chain compounds were optimized at Hartree-Fock (HF) methods with cc-pvdz basis set in gas phase. Atomic charges were determined by the natural bond orbital (NBO) analysis. HOMO composition was calculated from the atomic orbital coefficients. The compounds were protonated from the atom supplying the highest contribution to HOMO and deprotonated from the most positive charged atom. Electrophilicity indexes of all the species were determined from the optimized structures. A parabolic curve was obtained from the graph of nucleophilicity parameters against electrophilicity indexes of all the chemical species. Electrophilicity indexes of the cationic species were found to be higher than the neutral and anionic species.  Electrophilicity indexes increased with increasing of boron/nitrogen ratio for the neutral and cationic species and decreased with increasing of boron/nitrogen ratio for the anionic species. Proton affinities of the neutral and anionic species were calculated to determine their basicities. Proton affinities of the neutral species increased with decreasing of electrophilicity and boron/nitrogen ratio. Whereas proton affinities of the anionic species increased with increasing of electrophilicity.

Keywords

• Theoretical study,Electrophilicity index,Proton affinity,Boron-nitrogen open-chain species

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