Y. Ramu, K. Jagadeesha, T. Shivalingaswamy
2020
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0
Influential Citations
2
Citations
Journal
Chemical Physics Letters
Abstract
Abstract Electronic structure of 2′,4′-dihydroxychalcone (DHC) and its water complex DHC-(H2O)4 (DHCH) at ground and first excited states were investigated by implementing the DFT and SS-TDDFT with EFP method for microsolvation and the NBO method for charge analysis. One intramolecular and four intermolecular hydrogen bonds (HB) exist in the DHCH molecule reinforce the excited state hydrogen atom transfer from the 2′-hydroxyl group to the carbonyl group. The natural charge analysis and potential energy profiles along intramolecular HB path at ground and excited states establish the excited state hydrogen atom transfer mechanism in DHC and DHCH molecules.