6533b7d6fe1ef96bd1266425

RESEARCH PRODUCT

Theoretical CASPT2 study of the excited state double proton transfer reaction in the 7-azaindole dimer

Luis Serrano-andrésManuela Merchán

subject

chemistry.chemical_compoundProtonchemistryExcited stateDimerGeneral Physics and AstronomyIonic bondingCharge (physics)Singlet statePhysical and Theoretical ChemistryConical intersectionAtomic physicsProton-coupled electron transfer

description

Accurate CASPT2 calculations on the excited state double proton transfer reaction in the 7-azaindole dimer have been performed on different symmetric and asymmetric pathways along the protons interchange. The presence of a conical intersection connecting the initially photoinduced singlet excited state with a charge transfer state leading both to asymmetric ionic and neutral structures promotes a step-wise mechanism, probably taking place through the ionic intermediate. The concerted path is computed slightly higher in energy in the gas phase.

yearjournalcountryeditionlanguage
2006-02-01Chemical Physics Letters
https://doi.org/10.1016/j.cplett.2005.11.041