首页|Theoretical calculation on excited state hydrogen bond kinetics of PRODAN derivative 2b molecule in methanol solution
Theoretical calculation on excited state hydrogen bond kinetics of PRODAN derivative 2b molecule in methanol solution
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NSTL
Elsevier
To explore the mechanism of intermolecular hydrogen bond relating to PRODAN derivative 2b in methanol solvent on photoexcitation process, spectral behavior calculations of PRODAN-2b and its hydrogen bonding complex were studied by using density functional theory (DFT) and time-dependent density functional theory (TDDFT). After photo excitation, the hydrogen bond between PRODAN-2b and methanol become stronger. It was found that with the increase in the number of methanol molecules, the more hydrogen bonds between PRODAN2b and methanol were formed and the hydrogen bondings were also enhanced. Further evidence for enhanced hydrogen bond due to intramolecular charge transfer excitation character of PRODAN-2b is presented. This effect leads to the red shift of absorption and fluorescence spectra of PRODAN-2b molecules in methanol solvent with increasing methanol concentration.
NSTL
Elsevier
