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

Arslan ÜNAL; Muhammet OKUR

Makale detayları

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

Yazarlar:

Arslan ÜNAL | Muhammet OKUR

Yayıncı:

Bilecik Seyh Edebali University

Ana Başlıklar:

Uygulamalı fizik

Dergi:

Bilecik Seyh Edebali University Journal of Science 2018 Vol.5 Issue 2, pp.50-54

Belge Tipi:

Makale

Yayın Tarihi:

12/2018

Belge Dili:

İngilizce

Document ID (Org No.):

2000891801

Sıklık:

İki Yıllık

eISSN:

2458-7575

Anahtar kelimeler:

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.

.

 


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.

.

Makale detayları

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

Yazarlar:

Arslan ÜNAL | Muhammet OKUR

Yayıncı:

Bilecik Seyh Edebali University

Ana Başlıklar:

Uygulamalı fizik

Dergi:

Bilecik Seyh Edebali University Journal of Science 2018 Vol.5 Issue 2, pp.50-54

Belge Tipi:

Makale

Yayın Tarihi:

12/2018

Belge Dili:

İngilizce

Document ID (Org No.):

2000891801

Sıklık:

İki Yıllık

eISSN:

2458-7575

Conformational analysis

DFT

PES

N.N'-phenylenediylbis3-(1-aminoethyl)-6-methyl-2H-pyran-2.4(3H)-dione

Tautomerism

Sayı

Makale detayları

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

Yazarlar: Arslan ÜNAL | Muhammet OKUR

Yayıncı: Bilecik Seyh Edebali University

Ana Başlıklar: Uygulamalı fizik

Dergi: Bilecik Seyh Edebali University Journal of Science 2018 Vol.5 Issue 2, pp.50-54

Belge Tipi: Makale

Yayın Tarihi: 12/2018

Belge Dili: İngilizce

Document ID (Org No.): 2000891801

Sıklık: İki Yıllık

eISSN: 2458-7575

Conformational analysis

DFT

PES

N.N'-phenylenediylbis3-(1-aminoethyl)-6-methyl-2H-pyran-2.4(3H)-dione

Tautomerism

Sayı

Yazarlar:

Arslan ÜNAL | Muhammet OKUR

Yayıncı:

Bilecik Seyh Edebali University

Ana Başlıklar:

Uygulamalı fizik

Dergi:

Bilecik Seyh Edebali University Journal of Science 2018 Vol.5 Issue 2, pp.50-54

Belge Tipi:

Makale

Yayın Tarihi:

12/2018

Belge Dili:

İngilizce

Document ID (Org No.):

2000891801

Sıklık:

İki Yıllık

eISSN:

2458-7575