Theoretical Investigation of the / Photoisomerization Pathway in 1-(2-Pyrrolyl)-2-(2-thienyl)ethylene.

Molecular-level understanding of photochemistry in simple vinylene-linked systems such as ethylene and stilbene has been a major area of research. However, the effect of replacing the two benzene rings by five-membered heterocyclic rings, thiophene and pyrrole, is yet to be reported. In the present theoretical study, our aim is to illustrate photoinduced processes in a vinylene-linked thiophene-pyrrole system.

Insights into the Excited-State Processes in 1-Hydroxy-2-acetonaphthone at ADC(2) and CASSCF Levels.

1-Hydroxy-2-acetonaphthone (HAN) has been extensively studied both experimentally and computationally to ascertain the existence of the excited-state proton transfer process. However, the process of full photocycle including the nonradiative relaxation pathways is yet to be proposed. Therefore, in the present study, we aim at providing a comprehensive picture of the excited-state processes in HAN including the proton transfer and relaxation processes through electronic structure calculations at second-order algebraic diagrammatic construction (ADC(2)) and complete active space second-order perturbation theory (CASPT2)//complete active space self-consistent field (CASSCF) and dynamics simulations at ADC(2) levels.