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In this work, we theoretically study the excited state multiple proton transfer (ESMPT) mechanism of 9H-pyrido[3,4-b]indole (NOR) coupling with acetic acid (AcOH) in DCM solvent. We analyze structural changes, infrared (IR) vibrational spectra and charge redistribution, which reveals the tendency of ESMPT process. Exploring potential energy curves, we confirm that the protonation of pyridine nitrogen...
In the present work, we shed light on a new excited state intermolecular dynamical mechanism for 2-(4′-N, N-Dimethylaminophenyl)imidazo[4,5-b]pyridine (DMAPIP) in methanol (MeOH) solvent. Given intermolecular hydrogen bond connection modes, we confirm that DMAPIP-2MeOH (two MeOH molecules connecting with DMAPIP system) is the most stable and reasonable form in both S0 and S1 states rather than DMAPIP-MeOH...
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