DFT explorations of quadrupole coupling constants for planar 5-fluorouracil pairs

Date
2016-08
Authors
Mirzaei, M.
Gülseren, O.
Hadipour, N.
Advisor
Supervisor
Co-Advisor
Co-Supervisor
Instructor
Source Title
Computational and Theoretical Chemistry
Print ISSN
2210-271X
Electronic ISSN
Publisher
Elsevier
Volume
1090
Issue
Pages
67 - 73
Language
English
Type
Article
Journal Title
Journal ISSN
Volume Title
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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.

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Book Title
Keywords
Density functional theory, Fluorouracil, Hydrogen bond, Quadrupole coupling constant
Citation
Published Version (Please cite this version)