Molecular Structure, Vibrational Spectra and Docking Studies of Abacavir by Density Functional Theory

Solaichamy, R.; Karpagam, J.

doi:10.18052/www.scipress.com/ILCPA.72.9

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Molecular Structure, Vibrational Spectra and Docking Studies of Abacavir by Density Functional Theory

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Abstract:

In this study, optimized geometry, spectroscopic (FT-IR, FT-Raman, UV) analysis, and electronic structure analysis of Abacavir were investigated by utilizing DFT/B3LYP with 6-31G(d,p) as a basis set. Complete vibrational assignments and correlation of the fundamental modes for the title compound were carried out. The calculated molecular geometry has been compared with available X-ray data of Abacavir. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The molecular stability and bond strength have been investigated by applying the Natural Bond Orbital (NBO) analysis. The computational molecular docking studies of title compound have been performed.

Info:

Periodical:

International Letters of Chemistry, Physics and Astronomy (Volume 72)

Pages:

9-27

DOI:

https://doi.org/10.18052/www.scipress.com/ILCPA.72.9

Citation:

R. Solaichamy and J. Karpagam, "Molecular Structure, Vibrational Spectra and Docking Studies of Abacavir by Density Functional Theory", International Letters of Chemistry, Physics and Astronomy, Vol. 72, pp. 9-27, 2017

Online since:

January 2017

Authors:

R. Solaichamy, J. Karpagam

Keywords:

Abacavir, DFT, FT-IR, FT-Raman, Molecular Docking, NBO

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Open Access

This work is licensed under a
Creative Commons Attribution 4.0 International License

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