STRUCTURAL ANALYSIS AND ORBITAL INTERACTIONS OF PROLINE

Year 2019, Volume: 20 , 99 - 104, 16.12.2019

Saliha Ilıcan Nihal Kuş

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

Abstract

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.

Keywords

Amino Acid, Proline, NBO

Supporting Institution

Eskisehir Technical University

Project Number

19ADP143

Thanks

This work was supported by Eskisehir Technical University Commission of Research Project under Grant no. 19ADP143.

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