@article { author = {Fazaeli, Reza and Ghasemi, Abdullah}, title = {Computational Review of Conformers 2-choroacetaldehyd}, journal = {International Journal of New Chemistry}, volume = {8}, number = {3}, pages = {345-355}, year = {2021}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2020.127669.1119}, 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 = {2- choroacetaldehyd,NBO ( natural bond orbital analysis),negative hyperconjugative effect,second order the stabilization energies ( E2)}, url = {https://www.ijnc.ir/article_239412.html}, eprint = {https://www.ijnc.ir/article_239412_0c92a9635d7f44e0edd8f27e14baa318.pdf} }