Computational Review of Conformers 2-choroacetaldehyd

Document Type : Research Paper

Authors

1 Department of Chemistry, Faculty of Science, South Tehran Branch, Islamic Azad University, Tehran, Iran.

2 Department of Chemistry, Faculty of Science, Islamic Azad University of Arak, Arak, Iran

Abstract

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 and LP(2)O
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.

Keywords


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