Title : ( Conformational analysis of 2-(((1-phenylethyl)imino)methyl)phenol and its halogen substitutions, as a Schiff base with chiral carbon, A DFT study )
Authors: MONIR AFKANPOOR DEHBARZOUEI , Mohamad Vakili , G. Grivani , Sayyed Faramarz Tayyari ,
Full TextAbstract
The molecular structure and conformational analysis of 2-(((1-phenylethyl)imino)methyl)phenol, as a Schiff base with a chiral atom, has been done by calculation methods. According to our calculations at B3LYP and MP2 levels of theory, three stable conformers (C1-C3) can be drawn for target molecule. The C1 conformer is the most stable, and relative stability of C2 and C3 are in the range of 1.20-2.67 kcal/mol, in the gas phase and solutions. Also we considered the halogen substitution effects, X=F, Cl, and Br, on the conformation stability at both gas phase and solution. According to our results, the para halogen substitutions have no significant effect on the relative stability of three stable conformers.
Keywords
, DFT; Chiral carbon; substitution effect; Conformers stability, Schiff base.
@inproceedings{paperid:1064156,
author = {AFKANPOOR DEHBARZOUEI, MONIR and Vakili, Mohamad and G. Grivani and Tayyari, Sayyed Faramarz},
title = {Conformational analysis of 2-(((1-phenylethyl)imino)methyl)phenol and its halogen substitutions, as a Schiff base with chiral carbon, A DFT study},
booktitle = {بیستمین کنفرانس شیمی فیزیک ایران},
year = {2017},
location = {اراک, IRAN},
keywords = {DFT; Chiral carbon; substitution effect; Conformers stability; Schiff base.},
}
%0 Conference Proceedings
%T Conformational analysis of 2-(((1-phenylethyl)imino)methyl)phenol and its halogen substitutions, as a Schiff base with chiral carbon, A DFT study
%A AFKANPOOR DEHBARZOUEI, MONIR
%A Vakili, Mohamad
%A G. Grivani
%A Tayyari, Sayyed Faramarz
%J بیستمین کنفرانس شیمی فیزیک ایران
%D 2017
