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Vol. 35 No. 10 (2023): Vol 35 Issue 10, 2023

Copyright (c) 2023 DR.JAGADEESHA KANDIGOWDA

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Computational Analysis of Excited State Intramolecular Hydrogen Atom Transfer and Microsolvation Studies on 8-Acetyl-7-hydroxy-4-methylcoumarin using DFT and TDDFT

https://doi.org/10.14233/ajchem.2023.28130
DR.JAGADEESHA KANDIGOWDA
Department of Physics, Government College (Autonomous), Mandya-571401, India
https://orcid.org/0000-0002-6232-9245
M. PREMSINGH
Department of Computer Science, Government College (Autonomous), Mandya-571401, India
https://orcid.org/0009-0006-8431-9466
R.J. ANILKUMAR
Department of Computer Science, Maharani Science College for Women (Autonomous), Mysore-570005, India
https://orcid.org/0009-0006-7711-8359
Y.L. RAMU
Department of Physics, Government PU College for Girls, Koppa, Mandya-571425, India
https://orcid.org/0000-0001-8406-5976

Corresponding Author(s) : DR.JAGADEESHA KANDIGOWDA

jageethasha.physics@gmail.com

Asian Journal of Chemistry, Vol. 35 No. 10 (2023): Vol 35 Issue 10, 2023

Abstract

The computational calculations were carried out on 8-acetyl-7-hydroxy-4-methyl coumarin (AHM) and its water complex AHM+(H2O)4- [AHMH] at ground and excited states by employing density functional theory (DFT)/specific state time-dependent density functional theory (SS-TDDFT). In AHM and AHMH molecules, there is an intramolecular hydrogen bond between hydroxyl group and acetyl group along with inter-molecular hydrogen bonds in the hydrated molecule. The computational studies of molecular structural parameters, molecular electrostatic potential, natural bond orbital (NBO) analysis, the molecular orbital’s and UV-Vis spectra of both the molecules under polar solvents were explored by B3LYP/cc-pVDZ/PCM/EFP1 method. The intramolecular hydrogen atom transpired between hydroxyl to acetyl group in AHM/AHMH molecules from S0→S1 state but not in S0→S3/S0→S2 states even though the S3/S2 states have significant oscillation strengths. This indicates that intramolecular chage transfer (ICT) occurs within the molecules and it confirmed using potential energy surface (PES) scan studies.

Keywords

Specific state time-dependent density functional theory Specific state time-dependent density functional theory Polarizable continuum model, Intramolecular charge transfer Polarizable continuum model, Intramolecular charge transfer
KANDIGOWDA, D., PREMSINGH, M., ANILKUMAR, R., & RAMU, Y. (2023). Computational Analysis of Excited State Intramolecular Hydrogen Atom Transfer and Microsolvation Studies on 8-Acetyl-7-hydroxy-4-methylcoumarin using DFT and TDDFT. Asian Journal of Chemistry, 35(10), 2365–2374. https://doi.org/10.14233/ajchem.2023.28130
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