Structural and Biological Properties of 4-Dimethylamino Benzoic Acid: An Insight from the DFT Perspective

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Published: 2023-09-11

DOI: 10.56557/japsi/2023/v15i28373

Page: 24-42


Keerthana Ravikumar *

Department of Physics, Kanchi Mamunivar Govt. Institute for Postgraduate Studies and Research, Pondicherry University, Puducherry, India.

Soundhariya Segar

Department of Physics, Kanchi Mamunivar Govt. Institute for Postgraduate Studies and Research, Pondicherry University, Puducherry, India.

Bakkiyaraj D.

Department of Physics, Samagra Shiksha, Villupuram, Tamilnadu, India.

Periandy S.

Department of Physics, Kanchi Mamunivar Govt. Institute for Postgraduate Studies and Research, Pondicherry University, Puducherry, India.

*Author to whom correspondence should be addressed.


Abstract

The structural investigation of 4-Dimethylamino benzoic acid using FT-IR, FT-Raman, UV, and NMR spectroscopic techniques was done systematically. The vibrational assignments, IR, and Raman scattering activity were computed by the density functional theory (DFT) using the 6-311++G(d,p) basis set and the B3LYP method. Experimental and theoretical parameters were compared. According to orbital natural bond calculations, the compound's stability is due to hyper-conjugative interactions and a hydrogen-bonding network. Molecular Electrostatic Potential (MEP) is also performed. HOMO and LUMO energies have been identified. The compound was docked with Adenovirus protein ID 3N0I, and the binding energy was found to be -4.4 kcal/mol.

Keywords: Charge density, computational, DFT, docking, NMR, vibrational analysis


How to Cite

Ravikumar , K., Segar , S., Bakkiyaraj D., & Periandy S. (2023). Structural and Biological Properties of 4-Dimethylamino Benzoic Acid: An Insight from the DFT Perspective . Journal of Applied Physical Science International, 15(2), 24–42. https://doi.org/10.56557/japsi/2023/v15i28373

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