Yıl 2019, Cilt 20 , Sayı , Sayfalar 99 - 104 2019-12-16

STRUCTURAL ANALYSIS AND ORBITAL INTERACTIONS OF PROLINE

Saliha ILICAN [1] , Nihal KUŞ [2]


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.

Amino Acid, Proline, NBO
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Birincil Dil en
Konular Temel Bilimler
Bölüm Makaleler
Yazarlar

Orcid: 0000-0003-4064-4364
Yazar: Saliha ILICAN (Sorumlu Yazar)
Kurum: Eskişehir Teknik Üniversitesi
Ülke: Turkey


Orcid: 0000-0003-4162-7152
Yazar: Nihal KUŞ
Kurum: Eskişehir Teknik Üniversitesi
Ülke: Turkey


Destekleyen Kurum Eskisehir Technical University
Proje Numarası 19ADP143
Teşekkür This work was supported by Eskisehir Technical University Commission of Research Project under Grant no. 19ADP143.
Tarihler

Yayımlanma Tarihi : 16 Aralık 2019

Bibtex @araştırma makalesi { estubtda642332, journal = {Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering}, issn = {2667-4211}, address = {btda@anadolu.edu.tr}, publisher = {Eskişehir Teknik Üniversitesi}, year = {2019}, volume = {20}, pages = {99 - 104}, doi = {10.18038/estubtda.642332}, title = {STRUCTURAL ANALYSIS AND ORBITAL INTERACTIONS OF PROLINE}, key = {cite}, author = {Ilıcan, Saliha and Kuş, Nihal} }
APA Ilıcan, S , Kuş, N . (2019). STRUCTURAL ANALYSIS AND ORBITAL INTERACTIONS OF PROLINE . Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering , 20 () , 99-104 . DOI: 10.18038/estubtda.642332
MLA Ilıcan, S , Kuş, N . "STRUCTURAL ANALYSIS AND ORBITAL INTERACTIONS OF PROLINE" . Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 20 (2019 ): 99-104 <https://dergipark.org.tr/tr/pub/estubtda/issue/50600/642332>
Chicago Ilıcan, S , Kuş, N . "STRUCTURAL ANALYSIS AND ORBITAL INTERACTIONS OF PROLINE". Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 20 (2019 ): 99-104
RIS TY - JOUR T1 - STRUCTURAL ANALYSIS AND ORBITAL INTERACTIONS OF PROLINE AU - Saliha Ilıcan , Nihal Kuş Y1 - 2019 PY - 2019 N1 - doi: 10.18038/estubtda.642332 DO - 10.18038/estubtda.642332 T2 - Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering JF - Journal JO - JOR SP - 99 EP - 104 VL - 20 IS - SN - 2667-4211- M3 - doi: 10.18038/estubtda.642332 UR - https://doi.org/10.18038/estubtda.642332 Y2 - 2019 ER -
EndNote %0 Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering STRUCTURAL ANALYSIS AND ORBITAL INTERACTIONS OF PROLINE %A Saliha Ilıcan , Nihal Kuş %T STRUCTURAL ANALYSIS AND ORBITAL INTERACTIONS OF PROLINE %D 2019 %J Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering %P 2667-4211- %V 20 %N %R doi: 10.18038/estubtda.642332 %U 10.18038/estubtda.642332
ISNAD Ilıcan, Saliha , Kuş, Nihal . "STRUCTURAL ANALYSIS AND ORBITAL INTERACTIONS OF PROLINE". Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 20 / (Aralık 2019): 99-104 . https://doi.org/10.18038/estubtda.642332
AMA Ilıcan S , Kuş N . STRUCTURAL ANALYSIS AND ORBITAL INTERACTIONS OF PROLINE. Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering. 2019; 20: 99-104.
Vancouver Ilıcan S , Kuş N . STRUCTURAL ANALYSIS AND ORBITAL INTERACTIONS OF PROLINE. Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering. 2019; 20: 99-104.