Open AccessA Theoretical Investigation of the Structural, Spectroscopic and Optical Properties of Adenine
Author(s) -
Mohammad Alauddin,
M. Rashedul Islam,
Mohammad Mahmudul Hasan,
Thomas Bredow,
MA Aziz
Publication year - 2016
Publication title -
the dhaka university journal of science
Language(s) - English
Resource type - Journals
eISSN - 2408-8528
pISSN - 1022-2502
DOI - 10.3329/dujs.v64i1.28528
Subject(s) - density functional theory , chemistry , vibration , spectral line , molecular physics , computational chemistry , chemical shift , absorption spectroscopy , bond length , absorption (acoustics) , infrared spectroscopy , analytical chemistry (journal) , molecule , optics , physics , organic chemistry , quantum mechanics
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)