Dft Studies of 5-Fluorouracil Tautomers on a Silicon Graphene Nanosheet

Dft Studies of 5-Fluorouracil Tautomers on a Silicon Graphene Nanosheet Publisher

Yaraghi A¹ ; Ozkendir OM² ; Mirzaei M³

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1. Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Chemistry, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran
2. Department of Energy Systems Engineering, Tarsus Faculty of Technology, Mersin University, Mersin, Turkey
3. Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran

Source: Superlattices and Microstructures Published:2015

Abstract

We have performed density functional theory (DFT) calculations to evaluate properties for tautomers of 5-fluorouracil (FU), as an anticancer medicine, in the free form and in the hybridized form with a representative silicon graphene (SiG) nanosheet. All the structures have been fully relaxed to obtain the optimized geometries and energy parameters. The results indicated that the total and binding energies have good clues to determine the properties of tautomers and hybrid structures. Moreover, quadrupole coupling constants (CQ) have been evaluated for the optimized structures to run an atomic level characterization of the investigated structures. The obtained results indicated that the properties for fluorine atoms are characteristically changed through tautomerism and hybridization processes. ©2015 Elsevier Ltd. All rights reserved.

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Style	Citing Format
MLA	Yaraghi A, Ozkendir OM, Mirzaei M. "Dft Studies of 5-Fluorouracil Tautomers on a Silicon Graphene Nanosheet." Superlattices and Microstructures, vol. 85, no. , 2015, pp. 784-788.
APA	Yaraghi A, Ozkendir OM, Mirzaei M (2015). Dft Studies of 5-Fluorouracil Tautomers on a Silicon Graphene Nanosheet. Superlattices and Microstructures, 85(), 784-788.
Chicago	Yaraghi A, Ozkendir OM, Mirzaei M. "Dft Studies of 5-Fluorouracil Tautomers on a Silicon Graphene Nanosheet." Superlattices and Microstructures 85, no. (2015): 784-788.
Harvard	Yaraghi A, Ozkendir OM, Mirzaei M (2015) 'Dft Studies of 5-Fluorouracil Tautomers on a Silicon Graphene Nanosheet', Superlattices and Microstructures, 85(), pp. 784-788.
Vancouver	Yaraghi A, Ozkendir OM, Mirzaei M. Dft Studies of 5-Fluorouracil Tautomers on a Silicon Graphene Nanosheet. Superlattices and Microstructures. 2015;85():784-788.
BibTex	@article{ author = {Yaraghi A and Ozkendir OM and Mirzaei M}, title = {Dft Studies of 5-Fluorouracil Tautomers on a Silicon Graphene Nanosheet}, journal = {Superlattices and Microstructures}, volume = {85}, number = {}, pages = {784-788}, year = {2015} }
RIS	TY - JOUR AU - Yaraghi A AU - Ozkendir OM AU - Mirzaei M TI - Dft Studies of 5-Fluorouracil Tautomers on a Silicon Graphene Nanosheet JO - Superlattices and Microstructures VL - 85 IS - SP - 784 EP - 788 PY - 2015 ER -

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