Conformational analysis of 2-(((1-phenylethyl)imino)methyl)phenol and its halogen substitutions, as a Schiff base with chiral carbon, A DFT study
کد مقاله : 1246-PHYSCHEM20
1منیر افکن پور دهبرزویی *، 2محمد وکیلی، 3سید فرامرز طیاری، 4غلامحسین گریوانی
1دانشجوی کارشناسی ارشد شیمی فیزیک دانشگاه فردوسی مشهد
2دانشیار دانشگاه فردوسی مشهد
3استاد دانشگاه فردوسی مشهد
4دانشیار دانشگاه دامغان
چکیده مقاله:
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.
کلیدواژه ها:
DFT; Chiral carbon; substitution effect; Conformers stability, Schiff base.
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