Journals / Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi / 2018 / Cilt: 5 - Sayı: 2
Conformational Analysis of N,N'-Phenylene-Diylbis[3-(1- Aminoethyl-6-Methyl-2H-Pyran-2,4(3H)-Dione]
- Pages
- 50–54
- DOI
- —
Abstract
Conformational analysis of N,N'-phenylenediylbis[3-(1-aminoethyl)-6-methyl-2H-pyran-2,4(3H)-dione] were performed by using theoretical calculations. The possible stable conformers in keto-amine or imine-enol forms of N,N'-phenylenediylbis[3-(1-aminoethyl)-6-methyl-2H-pyran-2,4(3H)-dione] on its potential energy surface (PES) were investigated by semi-empirical methods and hybrid-density functional theory (h-DFT) with the basis sets of different size and type. On account of relative energies and population analysis, the more stable forms of N,N'-phenylenediylbis[3-(1-aminoethyl)-6-methyl-2H-pyran-2,4(3H)-dione were determined.
Özet
Conformational analysis of N,N'-phenylenediylbis[3-(1-aminoethyl)-6-methyl-2H-pyran-2,4(3H)-dione] were performed by using theoretical calculations. The possible stable conformers in keto-amine or imine-enol forms of N,N'-phenylenediylbis[3-(1-aminoethyl)-6-methyl-2H-pyran-2,4(3H)-dione] on its potential energy surface (PES) were investigated by semi-empirical methods and hybrid-density functional theory (h-DFT) with the basis sets of different size and type. On account of relative energies and population analysis, the more stable forms of N,N'-phenylenediylbis[3-(1-aminoethyl)-6-methyl-2H-pyran-2,4(3H)-dione were determined.