Abstract
The role of intermolecular hydrogen bond of PRODAN derivative is investigated based on density functional theory (DFT) and time-dependent density functional theory (TDDFT). Geometry analysis demonstrated that the intermolecular hydrogen bonds are enhanced in S1 state. The red-shift phenomenon of fluorescence spectrum and IR spectrum as well as the energy of intermolecular hydrogen bond further confirm the intermolecular hydrogen bond strengthening in excited state. PRODAN-3a-MeOH has been electronically excited to S1 which is a local excitation. The small change of electron density occurred the interaction region of intermolecular can directly influence the intermolecular hydrogen bonding in S1 state.
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