Conformational Analysis of N,N'-Phenylene-Diylbis[3-(1- Aminoethyl-6-Methyl-2H-Pyran-2,4(3H)-Dione]

Yıl 2018, Cilt: 5 Sayı: 2, 50 - 54, 28.12.2018

Arslan Ünal , Muhammet Okur

Öz

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.

Anahtar Kelimeler

Conformational analysis, DFT, PES, N.N'-phenylenediylbis, 3-(1-aminoethyl)-6-methyl-2H-pyran-2.4(3H)-dione, , Tautomerism

Conformational Analysis of N,N'-Phenylene-Diylbis[3-(1-Aminoethyl-6-Methyl-2H-Pyran-2,4(3H)-Dione]

Öz

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.

Anahtar Kelimeler

Conformational analysis, DFT, PES, N.N'-phenylenediylbis3-(1-aminoethyl)-6-methyl-2H-pyran-2.4(3H)-dione, Tautomerism

Kaynakça

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