Investigation of the Structures and Electronic Properties of 3'-(4-(5-Oxo-5-piperidin-1-yl)-penta-1,3-dienyl)benzo[d][1,3]dioxol-2-yl]Thymidine through DFT Calculations

Authors

  • M. A. N. Al-Magmoy
  • A. H. Essa University of Basrah
  • A. J. Hameed University of Basrah

DOI:

https://doi.org/10.3329/jsr.v3i2.6364

Keywords:

3'-Azido-3'-deoxythymidine (AZT), Piperine, Density functional theory (DFT), Thymidine.

Abstract

The structural and electronic properties of 3'(4-(5-oxo-5-piperidin1-1-yl)penta-1,3-dienyl)benzo[d][1,3]dioxol-2-yl]-thymidine molecule have been investigated theoretically by performing density functional theory (DFT/3-21G*, 6-31G* and 6-31G**). The geometry of the molecule is optimized, and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moments of the studied molecule are about 5.5, 6.36 and 7.35 Debyes by three levels (3-21G*, 6-31G* and 6-31G**, respectively). This property makes it an active molecule with its environment that is this molecule may interacts with its environment strongly in solution.

Keywords:  3'-Azido-3'-deoxythymidine (AZT); Piperine; Density functional theory (DFT); Thymidine.

© 2011 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved.

doi:10.3329/jsr.v3i2.6364                J. Sci. Res. 3 (2), 339-345 (2011)

Downloads

Download data is not yet available.
Abstract
617
PDF
527

Author Biographies

M. A. N. Al-Magmoy

Department of Chemistry

College of Science

University of Basrah

A. H. Essa, University of Basrah

Department of Chemistry

College of Science

University of Basrah

Iraq

A. J. Hameed, University of Basrah

Department of Chemistry

College of Science

University of Basrah

Iraq
 

Downloads

Published

2011-04-28

How to Cite

Al-Magmoy, M. A. N., Essa, A. H., & Hameed, A. J. (2011). Investigation of the Structures and Electronic Properties of 3’-(4-(5-Oxo-5-piperidin-1-yl)-penta-1,3-dienyl)benzo[d][1,3]dioxol-2-yl]Thymidine through DFT Calculations. Journal of Scientific Research, 3(2), 339–345. https://doi.org/10.3329/jsr.v3i2.6364

Issue

Section

Section B: Chemical and Biological Sciences