Open AccessTheoretical Insights into the Intermolecular Hydrogen Bond Effect on ESIHT Process in 2′-Hydroxychalcone: A Combined DFT/TDDFT Study
Author(s) -
Yelechakanahalli Lingaraju Ramu,
Kandigowda Jagadeesha,
M. Ramegowda
Publication year - 2022
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2022.23571
Subject(s) - chemistry , time dependent density functional theory , natural bond orbital , density functional theory , excited state , intermolecular force , computational chemistry , molecule , hydrogen bond , solvation , hydrogen atom , molecular orbital , solvent effects , photochemistry , solvent , atomic physics , alkyl , organic chemistry , physics
Present computational study lighting up the ground and excited states properties of 2′-hydroxychalcone(2′-HC) and 2′-HC + (H2O)2-[2′-HCH] molecules by employing density functional theory (DFT) andtime-dependent density functional theory (TD-DFT). Furthermore, micro-solvation, hydrogen bonddynamics and natural charge analysis studies have been done for both molecules at ground/excited statesby using effective fragment potential (EFP1)/natural bond orbital (NBO) methods at 6-31G(d,p)/B3LYPlevel. The excited state intra-molecular hydrogen atom transfer (ESIHT) mechanism of 2′-HC wasinvestigated via potential energy scans (PES). No hydrogen atom transfer is observed in the S3 state of2′-HC and S1/S3 states of 2′-HCH. The optimized molecular structures, molecular orbital’s andelectrostatic potential maps were depicted along with UV-Vis absorption spectra. Good consistencybetween experimental and computational absorption wavelength for a 2′-HC molecule with methanolas solvent.