Excited-State Intermolecular Proton Transfer Reactions of 7-Azaindole(MeOH)n (n = 1-3) Clusters in the Gas phase: On-the-Fly Dynamics Simulation.

Abstract

Ultrafast excited-state intermol. proton transfer (PT) reactions in 7-azaindole(methanol)n (n = 1-3) [7AI(MeOH)n=1-3] complexes were performed using dynamics simulations. These complexes were first optimized at the RI-ADC(2)/SVP-SV(P) level in the gas phase. The ground-state structures with the lowest energy were also studied and presented. On-the-fly dynamics simulations for the first-excited state were employed to study reaction mechanisms and time evolution of PT processes. The PT characteristics of the reactions were confirmed by the nonexistence of crossings between Sππ* and Sπσ* states. Excited-state dynamics results for all complexes exhibit excited-state multiple-proton transfer (ESmultiPT) reactions via methanol mols. along an intermol. hydrogen-bonded network. In particular, the two methanol mols. of a 7AI(MeOH)2 cluster assist the excited-state triple-proton transfer (ESTPT) reaction effectively with highest probability of PT. [on SciFinder(R)]