computational review of conformers 2- choroacetaldehyd

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 →σ  (c − h) and lp(2)o →σ (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.