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

The molecular structure and intramolecular hydrogen bond strength of 2-(((1-phenylethyl)imino)methyl)phenol, as aSchiff 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 consideredthe 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 significanteffect on the molecular geometry and topological parameters related to IHB strength of three stable conformers oftarget molecules.

کلیدواژه ها:

DFT ، Chiral carbon ، substitution effect ، IHBs ، Schiff base