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Letters in Organic Chemistry

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ISSN (Online): 1875-6255

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Research Article

Geometry Optimization, UV/Vis, NBO, HOMO and LUMO, Excited State and Antioxidant Evaluation of Pyrimidine Derivatives

Author(s): Siyamak Shahab*, Masoome Sheikhi, Evgeni Kvasyuk, Aliaksei G. Sysa, Radwan Alnajjar, Aleksandra Strogova, Kseniya Sirotsina, Hanna Yurlevich and Darya Novik

Volume 18, Issue 6, 2021

Published on: 12 August, 2020

Page: [465 - 476] Pages: 12

DOI: 10.2174/1570178617999200812133402

Price: $65

Abstract

In this research, the four pyrimidine derivatives have been studied by using density functional theory (DFT/B3LYP/6-31G*) in solvent water for the first time. After quantum-chemical calculations, the title compounds have been synthesized. The electronic spectra of the new derivatives in solvent water were performed by the time-dependent DFT (TD-DFT) method. The equilibrium geometry, the HOMO and LUMO orbitals, MEP, excitation energies, natural charges, oscillator strengths for the molecules have also been calculated. NBO analysis has been calculated in order to elucidate the intramolecular, rehybridization and delocalization of electron density. These molecules have high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds. Antioxidant properties of the title compounds have been investigated and discussed.

Keywords: Pyrimidine, UV/Vis spectrum, NBO, DFT, antioxidant activity, natural charge.

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