Title : ( Intramolecular hydrogen bond strength in three stable conformers of 2-(((1-phenylethyl) imino) methyl)phenol and itshalogen substitutions, as a Schiff base with chiral carbon; A theoretical study )
Authors: MONIR AFKANPOOR DEHBARZOUEI , Vahidreza Darugar , G. Grivani , Mohamad Vakili ,
Full TextAbstract
The molecular structure and intramolecular hydrogen bond strength of 2-(((1-phenylethyl)imino)methyl)phenol, as a Schiff base with a chiral atom, has been studied by calculation methods, at B3LYP/6-311++G** level of theory. According to our results, three stable conformers (C1-C3) can be drawn for target molecule. In addition, we considered the para halogen substitution effects, X=F, Cl, and Br, on the molecular structure and intramolecular hydrogen (IHB) strength of title molecule at gas phase. According to our results, the para halogen substitutions have no significant effect on the molecular geometry and topological parameters related to IHB strength of three stable conformers of target molecules.
Keywords
, DFT; Chiral carbon; substitution effect; IHBs, Schiff base.
@inproceedings{paperid:1064158,
author = {AFKANPOOR DEHBARZOUEI, MONIR and Darugar, Vahidreza and G. Grivani and Vakili, Mohamad},
title = {Intramolecular hydrogen bond strength in three stable conformers of 2-(((1-phenylethyl) imino) methyl)phenol and itshalogen substitutions, as a Schiff base with chiral carbon; A theoretical study},
booktitle = {بیستمین کنفرانس شیمی فیزیک ایران},
year = {2017},
location = {اراک, IRAN},
keywords = {DFT; Chiral carbon; substitution effect; IHBs; Schiff base.},
}
%0 Conference Proceedings
%T Intramolecular hydrogen bond strength in three stable conformers of 2-(((1-phenylethyl) imino) methyl)phenol and itshalogen substitutions, as a Schiff base with chiral carbon; A theoretical study
%A AFKANPOOR DEHBARZOUEI, MONIR
%A Darugar, Vahidreza
%A G. Grivani
%A Vakili, Mohamad
%J بیستمین کنفرانس شیمی فیزیک ایران
%D 2017
