期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 -, 期 -, 页码 -出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.2c04205
关键词
-
资金
- Ministry of Higher Education, Government of India, for the doctoral fellowship
- Indian Institute of Science Education and Research Thiruvananthapuram (IISER TVM) for the doctoral fellowship
Investigation is conducted into the photoinduced processes of 3-mercaptopyran-4-one using trajectory-based surface hopping simulations. Excitation into the higher singlet excited states leads to rapid internal conversion and excited-state intramolecular proton transfer. The molecule exhibits multiple relaxation pathways after tautomerization, including nonradiative decay and rapid intersystem crossing.
Investigation into the photoinduced processes of 3-mercaptopyran-4-one is carried out using trajectory-based surface hopping simulations. Excitation into the near-degenerate higher singlet excited states reveals rapid internal conversion (IC) into S-1 on a sub-50 fs timescale. Excited-state intramolecular proton transfer (ESIPT) also takes place simultaneously with IC. We observe that following tautomerization, the molecule has multiple relaxation pathways. A channel exists for it to nonradiatively decay into the tautomer ground-state or undergo rapid intersystem crossing (ISC) into the close-lying higher triplet state, which ultimately decays into T-1. The simulations show that ISC is significantly enhanced after ESIPT, which is studied by tracking the changes in energy gaps and associated spin-orbit coupling elements.
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