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DFT and TDDFT methods were carried out to investigate the influences of intramolecular and intermolecular hydrogen bonding on excited state charge transfer for coumarin 343 (C343). Intramolecular hydrogen bonding is formed between carboxylic acid group and carbonyl group in C343 monomer. However, in dimethylsulfoxide (DMSO) solution, DMSO ‘opens up’ the intramolecular hydrogen bonding and forms solute-solvent...
Time-dependent density functional theory method was performed to investigate the excited state intramolecular hydrogen bond dynamics of salicylaldehyde (SA). The geometric structures and IR spectra in the ground state S 0 state and the excited state S 1 state of SA are calculated using the density functional theory (DFT) and the time-dependent density functional theory (TDDFT) methods,...
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