STRUCTURAL ANALYSIS AND ORBITAL INTERACTIONS OF PROLINE

Authors : Saliha ILICAN, Nihal KUŞ

Pages : 99-104

Doi:10.18038/estubtda.642332

View : 22 | Download : 15

Publication Date : 2019-12-16

Article Type : Research Paper

Abstract :In this work, proline insert ignore into journalissuearticles values( Pro ); was studied theoretically at the Density Functional Theory insert ignore into journalissuearticles values(DFT); methods with B3LYP/6-311++Ginsert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(HOMO); and Lowest Unoccupied Molecular Orbital insert ignore into journalissuearticles values(LUMO); energy values were calculated. The Natural Bond Orbital insert ignore into journalissuearticles values(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++Ginsert ignore into journalissuearticles values(d,p); level, were drawn. For Pro conformers, orbital energies for NBO pairs were calculated by Fock matrix equation.
Keywords : Amino Acid, Proline, NBO