Theoretical study of the structures of Schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculations
Abstract In this research, structures of M (BAE)(where M= VO (IV), Zn (II), Cu (II) and Ni (II),
BAE= bis (acetylacetone) ethylenediimine),[Ni (BFE)],[Ni (BBE)] and [Ni (BCE)](where BFE=
bis (1, 1, 1-triflouroacetylacetone) ethylenediimine, BBE= bis (benzoylacetone)
ethylenediimine and BCE= bis (3-hloroacetylacetone) ethylenediimine) were determined by
MP2 theoretical study. The thermodynamics of the tautomerism reactions was studied and
the equilibrium constant of the reactions was calculated. The optimized molecular ...