Influence of substitution pattern on the dynamics of internal conversion and intersystem crossing in thiopyridone isomers

Garratt, Douglas; Das, Sambit K.; Nelson, Kacie J.; Harich, Jessica; Freibert, Antonia; Bacellar, Camila; Cirelli, Claudio; Johnson, Philip J. M.; Castillo, Rebeca G.; Zoric, Marija R.; Wang, Ru-Pan; Lim, Hyeongtaek; Cordones, Amy A.; Huse, Nils; Odelius, Michael; Gaffney, Kelly

doi:10.1039/D5CP01456E

Title: Influence of substitution pattern on the dynamics of internal conversion and intersystem crossing in thiopyridone isomers

Journal Article · Thu Jul 10 00:00:00 UTC 2025 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/D5CP01456E · OSTI ID:2571774

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SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States). Linac Coherent Light Source (LCLS)
Stockholm University (Sweden). AlbaNova University Center
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States). Photon Ultrafast Laser Science and Engineering Institute (PULSE)
Univ. of Hamburg (Germany); Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Center for Free-Electron Laser Science
Paul Scherrer Inst. (PSI), Villigen (Switzerland)
Ecole Polytechnique Federale Lausanne (EPFL) (Switzerland)

We report a combined experimental and theoretical investigation of the ultrafast internal conversion (IC) and intersystem crossing (ISC) dynamics of two thiopyridone (TP) isomers in solution. Our study used ultrafast transient X-ray absorption spectroscopy (XAS) at the sulfur K-edge, in conjunction with electronic excited state surface hopping molecular dynamics and simulations of the excited state XAS, to investigate the impact of the functional group substitution pattern and solvent on the dynamics of IC and ISC. The combination of the localized X-ray probe and the simulation results enables, in part, the differentiation between ππ* and nπ* character excited states, as well as singlet and triplet states. Access to nπ* character excitations has particular value since they often prove challenging to assess with optical spectroscopy. For 2-TP, the photoexcited S₂ (ππ*) state rapidly undergoes IC to the S₁ (nπ*) state below the instrument response time, followed by ISC to the T1 (ππ*) state on a timescale of 600 fs in acetonitrile. For 4-TP, the timescale of S₂ to S₁ IC increases to 330 fs and the timescale of ISC increases to more than 10 ps. The differences between isomers are rationalized by considering the key role of the, nπ* intermediates in mediating the intersystem crossing of these systems. Varying the substitution pattern of the molecule can stabilize or destabilize these intermediates leading to the increase in ISC rate in the ortho isomer as compared to the para isomer, while changing the solvent from acetonitrile to water had minimal effect on the electronic excited state relaxation mechanism.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: German Research Foundation (DFG); Marie Skłodowska-Curie Grant; Swedish Research Council; USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 2571774

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP; ISSN 1463-9076; ISSN 1463-9084

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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