Relaxations of methylpyridinone tautomers at the C60 surfaces: DFT studies

Document Type : Reasearch Paper

Authors

• Elahe Naderi ¹
• Mahmoud Mirzaei ¹
• Lotfollah Saghaie ¹
• Ghadamali Khodarahmi ¹
• Oguz Gulseren ²

¹ Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran

² Department of Physics, Faculty of Science, Bilkent University, Ankara, Turkey

10.22034/ijnd.2017.24878

Abstract

Density functional theory (DFT) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1H)–one (MPO), as a representative of pyridinone derivatives, at the fullerene (C₆₀) surfaces. Optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (C_Q) have been evaluated to investigate the structural and electronic properties of the models. The structural configurations of tautomers show different relaxations at the C₆₀ surface yielding different magnitudes of total and binding energies. Moreover, deformation of each tautomer due to relaxation at the C₆₀ surface with respect to the initial singular structure has been examined. Complimentary parameters of energy gaps and dipole moments exhibit the effects of relaxations at the C₆₀ surface for the MPO counterparts. Atomic scale C_Q properties also indicate that the electronic properties of atoms show significant changes for tautomers and hybrid systems. As a final note, the tautomeric structures in singular and hybrid forms exhibit different electronic properties because of effects of interactions with C₆₀, especially for the interaction regions.

Keywords

• density functional theory
• Pyridinone
• Quadrupole coupling constant
• Tautomer

20.1001.1.20088868.2017.8.2.4.3

Main Subjects

• Nanochemistry
• Nano Computational

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