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Abstract A speed tunable excited-state intramolecular proton transfer (ESIPT) system featuring a seven-membered ring, -NH- type hydrogen bonding pyrrole-indole moiety based on ‘naked’ diazaborepins (NDABs) was exhibited. In this paper,… Click to show full abstract
Abstract A speed tunable excited-state intramolecular proton transfer (ESIPT) system featuring a seven-membered ring, -NH- type hydrogen bonding pyrrole-indole moiety based on ‘naked’ diazaborepins (NDABs) was exhibited. In this paper, the speed of ESIPT process can be tuned by the substituents on indole ring, including electron donating and withdrawing group for NDAB-H, NDAB-OMe, NDAB-COOEt, NDAB-NEt2, NDAB-CF3. It has explained by DFT and TD-DFT calculation in nonpolar toluene. The energy gaps between N S1 and T S1 (△E = ET-S1 − EN-S1) of most NDABs are slightly positive, except for the energy gap of NDAB-NEt2 with strong donating group on indole ring is negative. Meanwhile, the S1 state potential energy curve of NDABs with a small energy barrier is in the order NDAB-NEt2
Journal Title: Journal of Molecular Liquids
Year Published: 2019
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