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In this present work, we theoretically investigate the excited state mechanism for the 2-(phenyl)imidazo[4,5-c]pyridine (PIP-C) molecule combined with methanol (MeOH) solvent molecules. Three MeOH molecules should be connected with PIP-C forming stable PIP-C-MeOH complex in the S 0  state. Upon the photo-excitation, the hydrogen bonded wires are strengthened in the S 1  state. Particularly the deprotonation process of PIP-C facilitates the excited state intermolecular proton transfer (ESIPT) process. In our work, we do verify that the ESIPT reaction should occur due to the low potential energy barrier 8.785 kcal/mol in the S 1  state. While the intersection of potential energy curves of S 0  and S 1  states result in the nonradiation transition from S 1  to S 0  state, which successfully explain why the emission peak of the proton-transfer PIP-C-MeOH-PT form could not be reported in previous experiment. As a whole, this work not only put forward a new excited state mechanism for PIP-C system, but also compensates for the defects about mechanism in previous experiment.

Exploring the excited state behavior for 2-(phenyl)imidazo[4,5-c]pyridine in methanol solvent