Computational study of 5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine

The experimental FT-Raman and FT-IR, UV-Visible, and fluorescence spectrum of 5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine (MPODA) has been recorded. Using Density Function Theory (DFT) quantum chemical parameters like most optimized geometrical parameters, vibrational frequencies, HOMO and LUMO orbitals with their energy gap, Ionization potential (I), electron affinity (A), hardness ( ), softness (s), chemical reactivity and NBO analysis has been determined to understand the charge transfer and resonance of electron density within the molecule. The theoretically obtained vibrational assignments are compared with experimental data. The RMS error obtained is 7.21 employing the Molvib-x program. Furthermore, the polarizability, dipole moment and first hyperpolarizability of the molecule have been recorded and observed that it is a good NLO material. The thermodynamic and Mulliken atomic population analysis was also carried out and the results are reported. In addition, molecular docking studies are performed against the in vitro anticancer protein receptor EGFR (epidermal growth factor), and has a favorable binding affinity value of -7.52 kcal/mol.

Autorentext

I, Dr. K. Ramaiah, have completed a post-doctoral fellowship at IIT Bombay and have obtained a PhD from NIT Warangal. I received my doctoral degree in October 2019. During my time as a doctoral student, I published 39 international papers. I have been working as an Assistant Professor for the past five years.