A Theoretical Investigation of the Structural, Spectroscopic and Optical Properties of Adenine

  • M Alauddin Department of Chemistry, Dhaka University, Dhaka-1000
  • MM Islam Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstraße 4-6, D-53115 Bonn
  • MK Hasan Department of Chemistry, Dhaka University, Dhaka-1000
  • T Bredow Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstraße 4-6, D-53115 Bonn
  • MA Aziz Department of Chemistry, Dhaka University, Dhaka-1000
Keywords: Adenine, TD-DFT, IR, NMR, Electronic properties, Optical absorption

Abstract

The structural, spectroscopic (IR, NMR and UVis) UV-Vis) and optical properties of adenine (6-aminopurine, C5H5N5) are investigated theoretically using HF/DFT hybrid approach B3LYP. The calculated results are compared with available experimental data. The optimized bond distances and bond angles are converged within ±0.01 Å and ±0.8° with respect to the experimental values. The investigation of1H NMR chemical shift spectra of the aromatic C-H protons shows that the maximum deviation of the calculated chemical shift is ~ 0.53 ppm compared to the experimental data. The calculated vibrational spectra analysis shows four distinct IR active mode of vibrations which are assigned as scissoring vibration of NH2, symmetric stretching vibration of, NH2, free NH vibration and anti-symmetric stretching vibration ofNH2, respectively The electronic and optical properties are calculated by Time Dependent Density Functional Theory (TD-DFT) approach. A reasonable agreement is obtained for the calculated optical absorption energy with the experimental value.

Dhaka Univ. J. Sci. 64(1): 77-81, 2016 (January)

Downloads

Download data is not yet available.
Abstract
1130
PDF
628

Author Biography

M Alauddin, Department of Chemistry, Dhaka University, Dhaka-1000


Published
2016-06-28
How to Cite
Alauddin, M., Islam, M., Hasan, M., Bredow, T., & Aziz, M. (2016). A Theoretical Investigation of the Structural, Spectroscopic and Optical Properties of Adenine. Dhaka University Journal of Science, 64(1), 77-81. https://doi.org/10.3329/dujs.v64i1.28528
Section
Articles