Abstract
AbstractIn this work, we mainly pay attention to solvent polarity dependent excited state behaviors for amino NH‐type N‐cyclohexylphthalimide‐substituted trifluoroacetylamino (3TfAPI). Based on quantum chemical simulations, infrared (IR) vibrational spectra, atomic charge distributions, and photo‐induced geometrical changes reveal hydrogen bond N−H⋅⋅⋅O should be enhanced in S1. Particularly, enhancement effectiveness of hydrogen bonding with polar polarity solvent is more apparent. Exploring photoexcitation, we find photo‐induced intramolecular charge transfer (ICT) plays critical roles in facilitating ESIPT tendency for 3TfAPI. By constructing potential energy curves (PECs), we clarify detailed ESIPT mechanism for 3TfAPI, but also present solvent polarity regulated ESIPT behavior.
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