Isfahan University of Medical Sciences

Science Communicator Platform

Stay connected! Follow us on X network (Twitter):
Share By
Dft Explorations of Quadrupole Coupling Constants for Planar 5-Fluorouracil Pairs Publisher



Mirzaei M1 ; Gulseren O2 ; Hadipour N3
Authors

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.
Other Related Docs
5. Dft Studies of Cnt-Functionalized Uracil-Acetate Hybrids, Physica E: Low-Dimensional Systems and Nanostructures (2015)
6. Halogenated Derivatives of Cytidine: Structural Analysis and Binding Affnity, Journal of Theoretical and Computational Chemistry (2020)
7. Cubane Cluster Surface for Pyrimidine Nucleobases Relaxation: Dft Approach, International Journal of Nano Dimension (2021)