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.
Conformational analysis DFT PES N.N'-phenylenediylbis 3-(1-aminoethyl)-6-methyl-2H-pyran-2.4(3H)-dione Tautomerism
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.
Conformational analysis DFT PES N.N'-phenylenediylbis3-(1-aminoethyl)-6-methyl-2H-pyran-2.4(3H)-dione Tautomerism
Birincil Dil | İngilizce |
---|---|
Konular | Mühendislik |
Bölüm | Makaleler |
Yazarlar | |
Yayımlanma Tarihi | 28 Aralık 2018 |
Gönderilme Tarihi | 21 Kasım 2018 |
Kabul Tarihi | 3 Aralık 2018 |
Yayımlandığı Sayı | Yıl 2018 Cilt: 5 Sayı: 2 |