Turkish Journal of Chemistry
DFT / TDDFT insights into excited state intra-molecular hydrogen atom transfer mechanism in Liqcoumarin: an EFP1 study
The theoretical calculations were carried out on Liqcoumarin (LC) and its water complex LC+(H20)4-[LCH] at the ground (S0) / first excited states (S1) by employing density functional theory (DFT) / state specific time-dependent density functional theory (SS-TDDFT). In LC and LCH, there is an intra-molecular hydrogen bond between hydroxyl group and acetyl group along with four inter-molecular hydrogen bonds in the hydrated molecule. The computational studies of molecular structural parameters, electrostatic potential, NBO analysis, molecular orbital's, and UV-Vis spectra of both molecules under polar solvents were explored by B3LYP / 6-31G (d,p) / PCM / EFP1 method. The intra-molecular hydrogen atom transpires between hydroxyl to acetyl group in both pure andhydrated molecules confirm the ICT process, and it affirms through potential energy surface (PES) scans.
Liqcoumarin, hydrated liqcoumarin, density functional theory, time dependent density functional theory, effective fragment potential
JAGADEESHA, KANDIGOWDA; RAMU, YELECHAKANAHALLY LINGARAJU; and RAMEGOWDA, MARIYAPPA
"DFT / TDDFT insights into excited state intra-molecular hydrogen atom transfer mechanism in Liqcoumarin: an EFP1 study,"
Turkish Journal of Chemistry: Vol. 46:
1, Article 18.
Available at: https://journals.tubitak.gov.tr/chem/vol46/iss1/18