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

Date

2016-08

Authors

Mirzaei, M.
Gülseren, O.
Hadipour, N.

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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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Computational and Theoretical Chemistry

Publisher

Elsevier

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Published Version (Please cite this version)

Language

English