Abstract:Micro properties such as ICT and ESIHT / ESIPT of bio-organic molecules require the theoretical study in addition to the experimental analysis. We adopted DFT / TDDFT along with PCM and EFP1 for the investigation of ground (S0) and excited (S1 )state properties of 2,2'-dihydroxychalcone (DH) and its water complex DH+(H2O)4- [DHH]. An intramolecular hydrogen bond exists between hydroxyl hydrogen and carbonyl oxygen in both DH and DHH molecules. Besides the intra-molecular hydrogen bond, in DHH four inter-molecu… Show more
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