- Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi
- Vol: 5 Issue: 2
- Conformational Analysis of N,N'-Phenylene-Diylbis[3-(1- Aminoethyl-6-Methyl-2H-Pyran-2,4(3H)-Dione]
Conformational Analysis of N,N'-Phenylene-Diylbis[3-(1- Aminoethyl-6-Methyl-2H-Pyran-2,4(3H)-Dione]
Authors : Arslan Ünal, Muhammet Okur
Pages : 50-54
View : 13 | Download : 5
Publication Date : 2018-12-28
Article Type : Research
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.Keywords : Conformational analysis, DFT, PES, N.N'-phenylenediylbis3-(1-aminoethyl)-6-methyl-2H-pyran-2.4(3H)-dione, Tautomerism