Decoding Solvent Polarity Related Excited State Behaviors for the Novel Amino NH‐type 3TfAPI Fluorophore. Issue 45 (1st December 2022)

• Record Type: Journal Article
• Authors: Zhao, Jinfeng; Jin, Bing; Dong, Hao
• Is Part Of: ChemistrySelect. Volume 7:Issue 45(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-12-01
• Subjects: ESIPT -- Hydrogen bonding -- HOMO and LUMO -- Potential energy curves -- Solvent polarity; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/slct.202203254
• Languages: English
• ISSNs: 2365-6549

Abstract

Abstract: In 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. Abstract : The S1 ‐state enhanced hydrogen bond N−H⋅⋅⋅O interaction and photo‐induced ICT property not only promote the ESIPT reaction, but also regulate and control the excited state dynamical behaviors for 3TfAPI system.