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

Yıl 2017, Cilt: 1 Sayı: 1, 1 - 10, 15.06.2017

Duran Karakaş

Öz

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.

Anahtar Kelimeler

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

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