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A Theoretical Study of Coumarin Derivatives: Exploring DSSC, NLO Properties and Pharmacokinetics

Year: 2025

Type: article

Abstract: This study presents a comprehensive theoretical analysis of the coumarin derivatives 1-(4-Methoxy-phenoxymethyl)-benzo[f]chromen-3-one (4MPBCO) and 6-Methoxy-4-(4-methoxy-phenoxymethyl)-chromen-2-one (6M4MPC) using density functional theory (DFT). The various molecular properties of these molecules are explored through the examination of geometrical parameters, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) maps and natural bonding orbitals (NBO). The HOMO-LUMO energies were calculated to assess the suitability of these molecules for dye-sensitized solar cell (DSSC) applications. In addition, the non-linear optical (NLO) parameters were evaluated to determine their potential for NLO applications. Furthermore, the physicochemical and ADMET properties were computed to examine the molecule's suitability for pharmacokinetic applications.

Source: Mapana Journal of Sciences

DOI: 10.12723/mjs.72.6

Authors: Subhani Khanam Nehal, Renuka U, Mahanthesh M Basanagouda, Suresh Kumar H M, Thipperudrappa J

Institutions: Vijayanagara Sri Krishnadevaraya University, Siddaganga Institute of Technology

Language: English

Topic: Nonlinear Optical Materials Research

Subfield: Electronic, Optical and Magnetic Materials

Field: Materials Science

Domain: Physical Sciences

Open Access status: diamond

OpenAlex ID: W4412102488

FWCI: 0.163

Cites:

Cited by: 1

Related to: 10