Relaxations of fluorouracil tautomers by decorations of fullerene-like SiCs: DFT studies
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چکیده
منابع مشابه
Relaxations of methylpyridinone tautomers at the C60 surfaces: DFT studies
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 (CQ) have been e...
متن کاملRelaxations of methylpyridinone tautomers at the C60 surfaces: DFT studies
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 (CQ) have been e...
متن کاملrelaxations of methylpyridinone tautomers at the c60 surfaces: dft studies
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 (cq) have been evaluated to investigate the str...
متن کاملAdsorption of Vitamin C on a Fullerene Surface: DFT Studies
Density functional theory (DFT) calculations were performed to investigate adsorptions of vitamin C (Vit) on the surface a fullerene structure (Ful) in gaseous and water–solvated systems. Two models of Vit including OVit and MVit were created based on the original structure of Vit for OVit and methylation of all hydroxyl groups for MVit. All singular and hybrid structures were optimized and the...
متن کاملEffects of carbon nanotubes on properties of the fluorouracil anticancer drug: DFT studies of a CNT-fluorouracil compound
Density functional theory (DFT) calculations were performed to investigate the effects of a carbon nanotube (CNT) on the properties of the fluorouracil (F-Uracil) anticancer drug. To achieve the purpose, a molecular model including both of F-Uracil and CNT molecules was created to represent the CNT@F-Uracil compound. The optimized parameters indicated that the new compound could show new proper...
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ژورنال
عنوان ژورنال: Physics Letters A
سال: 2016
ISSN: 0375-9601
DOI: 10.1016/j.physleta.2016.04.037