Quantum computational studies, spectroscopic (FT-IR, FT-Raman and UV–Vis) profiling, natural hybrid orbital and molecular docking analysis on 2,4 Dibromoaniline

Quantum computational studies, spectroscopic (FT-IR, FT-Raman and UV–Vis) profiling, natural... The research exploration will comprise of investigating the molecular structure, vibrational assignments, bonding and anti-bonding nature, nonlinear optical, electronic and thermodynamic nature of the molecule. The research is conducted at two levels: First level employs the spectroscopic techniques - FT-IR, FT-Raman and UV–Vis characterizing techniques; at second level the data attained experimentally is analyzed through theoretical methods using and Density Function Theories which involves the basic principle of solving the Schrodinger equation for many body systems. A comparison is drawn between the two levels and discussed. The probability of the title molecule being bio-active theoretically proved by the electrophilicity index leads to further property analyzes of the molecule. The target molecule is found to fit well with Centromere associated protein inhibitor using molecular docking techniques. Higher basis set 6-311++G(d,p) is used to attain results more concurrent to the experimental data. The results of the organic amine 2, 4 Dibromoaniline is analyzed and discussed. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Molecular Structure Elsevier

Quantum computational studies, spectroscopic (FT-IR, FT-Raman and UV–Vis) profiling, natural hybrid orbital and molecular docking analysis on 2,4 Dibromoaniline

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Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
0022-2860
eISSN
1872-8014
D.O.I.
10.1016/j.molstruc.2018.02.022
Publisher site
See Article on Publisher Site

Abstract

The research exploration will comprise of investigating the molecular structure, vibrational assignments, bonding and anti-bonding nature, nonlinear optical, electronic and thermodynamic nature of the molecule. The research is conducted at two levels: First level employs the spectroscopic techniques - FT-IR, FT-Raman and UV–Vis characterizing techniques; at second level the data attained experimentally is analyzed through theoretical methods using and Density Function Theories which involves the basic principle of solving the Schrodinger equation for many body systems. A comparison is drawn between the two levels and discussed. The probability of the title molecule being bio-active theoretically proved by the electrophilicity index leads to further property analyzes of the molecule. The target molecule is found to fit well with Centromere associated protein inhibitor using molecular docking techniques. Higher basis set 6-311++G(d,p) is used to attain results more concurrent to the experimental data. The results of the organic amine 2, 4 Dibromoaniline is analyzed and discussed.

Journal

Journal of Molecular StructureElsevier

Published: May 15, 2018

References

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