Computational Review of Conformers 2-choroacetaldehyd

Abstract In studies performed on 2- chloroacetalidehyde by abinitio beginning with the LC-WPBE, B3LYP and m06-2x functionals and 6-311++G (d, p) basis set. Also, by checking the total energy, HOMO-LUMO gaps and dipole moment, it was found that the keto form is more stable than the enol form. Theoretical calculations With LC-WPBE/6-311G(d,p) shows the more stability of I- conformer in compared to other conformers . NBO analysis was practical for illustrating the negative hyperconjugative effect on the conformers. In the basis of NBO analysis, the LP(2)O →∂* (C − H) and LP(2)O →∂ * (C −C) Interactions were responsible of the negative hyperconjugation in the examined compounds. The deletion of all thw donor – acceptor electronic interaction from the fock matrices and off –diagonal elements, values of these interaction were reported.