DFT / TDDFT insights into excited state intra-molecular hydrogen atom transfer mechanism in Liqcoumarin: an EFP1study
Abstract:The theoretical calculations were carried out on Liqcoumarin (LC) and its water complex LC+(H 2 0) 4 -[LCH] at the ground (S 0 ) / first excited states (S 1 ) 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, electrost… Show more
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