Exploring the Electronic and Optical Properties of Biologically Active Chloro-Coumarin Derivative via DFT analysis

Suresha Kasala (1) , Kavitha BS (2) , Ashok N. Pyati (3) , Sabira Begum Shaik (4) , Vijayalakshmi AR (5)
(1) Department of Physics, Government First Grade College, Hosadurga-577527, India, India ,
(2) Department of Physics, Government First Grade College, Tiptur- 572201, Karnataka India, India ,
(3) Department of PG Botany, Maharani Science College for women, JLB Road, Mysore-570005, Karnataka India, India ,
(4) Department of Physics, Maharani Science College for Women, Palace Road, Bangalore-560001, Karnataka India, India ,
(5) Department of Mathematics, Maharani Science College for Women, Palace Road, Bangalore-560001, Karnataka India , India

Abstract

This study delves into the biologically active chlorocoumarin derivative, 7-chloro-3-(1-hydroxy-2-(1H-imidazol-1-yl)ethyl)-2H-chromen-2-one (7ECL), through Density Functional Theory (DFT). We meticulously analyzed the energy components of 7ECL in its ground state, both in isolation and various solvent environments, to understand solvent effects. Our investigation includes optimized geometries, Mulliken charge distributions, and calculations of the highest occupied molecular orbital, lowest unoccupied molecular orbital gap, solvation energy, ionization potential, electron affinity, chemical hardness, electron chemical potential, electronegativity, and global electrophilicity. Additionally, Time-Dependent DFT (TD-DFT) was employed to examine UV-Vis spectra and emission energies. Through density distribution analysis, we mapped total electron density and molecular electrostatic potential to unravel the potential distribution across the molecule. Frontier molecular orbitals analysis was also conducted to provide further insights. Our comprehensive study aims to elucidate the electronic, thermodynamic, and spectroscopic parameters of 7ECL, focusing on solvent and solute-solvent interactions. The findings enhance understanding of the compound's behavior across different mediums, with significant implications for potential biological applications. This in-depth analysis provides a deeper comprehension of the structural, electronic, and optical properties of 7ECL, opening avenues for further research and development in related fields.

Authors

Suresha Kasala
Kavitha BS
Ashok N. Pyati
Sabira Begum Shaik
Vijayalakshmi AR
drarv@rediffmail.com (Primary Contact)
Kasala , S., BS, K., N. Pyati, A. ., Shaik , S. B., & AR, V. (2019). Exploring the Electronic and Optical Properties of Biologically Active Chloro-Coumarin Derivative via DFT analysis. International Journal of Research in Pharmaceutical Sciences, 10(4), 3821–3829. Retrieved from https://ijrps.com/home/article/view/4683

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