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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]

Arslan Ünal(BILECIK SEYH EDEBALI UNIVERSITY)0000-0002-5857-7318
Muhammet Okur(BILECIK SEYH EDEBALI UNIVERSITY)0000-0002-1114-1349
Sayfa
50–54
Yayın Tarihi
2018-12-28
DOI
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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.

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Amaç & Hipotez:Conformational analysis of N,N'-phenylenediylbis[3-(1-aminoethyl)-6-methyl-2H-pyran-2,4(3H)-dione] were performed by using theoretical calculations.
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Temel Bulgular & Veri: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.
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Sonuç & Katkı: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.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Conformational analysis · DFT · PES

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.

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.

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Bu Makaleye Atıf Yap

Ünal, A., Okur, M. (2018). Conformational Analysis of N,N'-Phenylene-Diylbis[3-(1-Aminoethyl-6-Methyl-2H-Pyran-2,4(3H)-Dione]. Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi, Cilt: 5 Sayı: 2, 50–54. https://ajindex.com/articles/1264702

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Kaynakça (13)

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