Dft Explorations of Quadrupole Coupling Constants for Planar 5-Fluorouracil Pairs

Dft Explorations of Quadrupole Coupling Constants for Planar 5-Fluorouracil Pairs Publisher

Mirzaei M¹ ; Gulseren O² ; Hadipour N³

Show Affiliations

1. Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran
2. Department of Physics, Faculty of Science, Bilkent University, Ankara, Turkey
3. Department of Chemistry, Faculty of Science, Tarbiat Modares University, Tehran, Iran

Source: Computational and Theoretical Chemistry Published:2016

Abstract

Atomic scale properties of quadrupole coupling constants (CQ) have been evaluated for singular and paired 5-fluorouracil (FU) models. Structural possibilities and properties for various types of hydrogen bonded (HB) homo pairs of FU have been investigated based on density functional theory (DFT) calculations. The models have been optimized to obtain the minimum energy level structures and only the planar molecular pairs have been considered. Various types of HB interactions have also managed the molecular shapes for the FU pairs. Different types of energies and also electron transferring properties have been investigated by the evaluated optimized properties. The atomic scale results indicated different strengths of HB interactions for FU pairs according to the changes of CQ properties for atoms in the singular and paired systems depending on the strength of interactions. © 2016 Elsevier B.V.

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Style	Citing Format
MLA	Mirzaei M, Gulseren O, Hadipour N. "Dft Explorations of Quadrupole Coupling Constants for Planar 5-Fluorouracil Pairs." Computational and Theoretical Chemistry, vol. 1090, no. , 2016, pp. 67-73.
APA	Mirzaei M, Gulseren O, Hadipour N (2016). Dft Explorations of Quadrupole Coupling Constants for Planar 5-Fluorouracil Pairs. Computational and Theoretical Chemistry, 1090(), 67-73.
Chicago	Mirzaei M, Gulseren O, Hadipour N. "Dft Explorations of Quadrupole Coupling Constants for Planar 5-Fluorouracil Pairs." Computational and Theoretical Chemistry 1090, no. (2016): 67-73.
Harvard	Mirzaei M, Gulseren O, Hadipour N (2016) 'Dft Explorations of Quadrupole Coupling Constants for Planar 5-Fluorouracil Pairs', Computational and Theoretical Chemistry, 1090(), pp. 67-73.
Vancouver	Mirzaei M, Gulseren O, Hadipour N. Dft Explorations of Quadrupole Coupling Constants for Planar 5-Fluorouracil Pairs. Computational and Theoretical Chemistry. 2016;1090():67-73.
BibTex	@article{ author = {Mirzaei M and Gulseren O and Hadipour N}, title = {Dft Explorations of Quadrupole Coupling Constants for Planar 5-Fluorouracil Pairs}, journal = {Computational and Theoretical Chemistry}, volume = {1090}, number = {}, pages = {67-73}, year = {2016} }
RIS	TY - JOUR AU - Mirzaei M AU - Gulseren O AU - Hadipour N TI - Dft Explorations of Quadrupole Coupling Constants for Planar 5-Fluorouracil Pairs JO - Computational and Theoretical Chemistry VL - 1090 IS - SP - 67 EP - 73 PY - 2016 ER -

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