STRUCTURAL ANALYSIS AND ORBITAL INTERACTIONS OF PROLINE

Saliha ILICAN; Nihal KUŞ

doi:https://doi.org/10.18038/estubtda.642332

Makale detayları

STRUCTURAL ANALYSIS AND ORBITAL INTERACTIONS OF PROLINE

Yazarlar:

Saliha ILICAN | Nihal KUŞ

Yayıncı:

Eskisehir Technical University

Ana Başlıklar:

Astronomi ve ilgili bilimler

Dergi:

Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 2019 Vol.20, pp.99-104

Belge Tipi:

Makale

Yayın Tarihi:

12/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000416969

pISSN:

2667-4211

DOI:

https://doi.org/10.18038/estubtda.642332

Özet:

 


In this work, proline (Pro) was studied theoretically at the Density
Functional Theory (DFT) methods with B3LYP/6-311++G(d,p) level and four
conformers with minimum energy were found. The calculations were done for these
conformers. Electronic energies, Gibbs energies, the Highest Occupied Molecular
Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energy values
were calculated. The Natural Bond Orbital (NBO) interactions were analyzed, and
plotted. Electron density surfaces of the selected NBOs for Pro conformers showing the dominant
orbital interactions, calculated at the Becke3LYP/6-311++G(d,p) level, were
drawn. For Pro conformers, orbital
energies for NBO pairs were calculated by Fock matrix equation.


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Makale detayları

STRUCTURAL ANALYSIS AND ORBITAL INTERACTIONS OF PROLINE

Yazarlar: Saliha ILICAN | Nihal KUŞ

Yayıncı: Eskisehir Technical University

Ana Başlıklar: Astronomi ve ilgili bilimler

Dergi: Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 2019 Vol.20, pp.99-104

Belge Tipi: Makale

Yayın Tarihi: 12/2019

Belge Dili: İngilizce

Document ID (Org No.): 2000416969

pISSN: 2667-4211

DOI: https://doi.org/10.18038/estubtda.642332

Sayı

Yazarlar:

Saliha ILICAN | Nihal KUŞ

Yayıncı:

Eskisehir Technical University

Ana Başlıklar:

Astronomi ve ilgili bilimler

Dergi:

Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 2019 Vol.20, pp.99-104

Belge Tipi:

Makale

Yayın Tarihi:

12/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000416969

pISSN:

2667-4211

DOI:

https://doi.org/10.18038/estubtda.642332