N. N. Kharabaev

Electronic aspect of the HSAB principle (hard and soft acids and bases)

Using the quantum mechanical SCF MO LCAO and SCF Xα-SW methods, we have shown the effect of the hard and soft acids and bases principle in a new aspect: Inversion of the metal halides series BX3 and AlX3 (X=F, Cl, Br) on going from N- to P- and from O- to S-containing bases. We have analyzed the electronic nature of the differences in the systems NH3, PH3 and OH2, SH2 responsible for the inversion of the acid series.