Conformational analysis of 2-(((1-phenylethyl)imino)methyl)phenol and its halogen substitutions, as a Schiff base with chiral carbon, A DFT study

The molecular structure and conformational analysis of 2-(((1-phenylethyl)imino)methyl)phenol, as a Schiff base witha chiral atom, has been done by calculation methods. According to our calculations at B3LYP and MP2 levels oftheory, three stable conformers (C1-C3) can be drawn for target molecule. The C1 conformer is the most stable, andrelative stability of C2 and C3 are in the range of 1.20-2.67 kcal/mol, in the gas phase and solutions. Also weconsidered the halogen substitution effects, X=F, Cl, and Br, on the conformation stability at both gas phase andsolution. According to our results, the para halogen substitutions have no significant effect on the relative stability ofthree stable conformers.

کلیدواژه ها:

DFT ، Chiral carbon ، substitution effect ، Conformers stability ، Schiff base