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Ultrafast ring-opening and solvent-dependent product relaxation of photochromic spironaphthopyran
Max Planck Inst Struct and Dynam Matter, Germany.
Max Planck Inst Struct and Dynam Matter, Germany; Univ Hamburg, Germany.
Max Planck Inst Struct and Dynam Matter, Germany.
Max Planck Inst Struct and Dynam Matter, Germany.
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2019 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, no 33, p. 18119-18127Article in journal (Refereed) Published
Abstract [en]

The ultrafast dynamics of unsubstituted spironaphthopyran (SNP) were investigated using femtosecond transient UV and visible absorption spectroscopy in three different solvents and by semi-classical nuclear dynamics simulations. The primary ring-opening of the pyran unit was found to occur in 300 fs yielding a non-planar intermediate in the first singlet excited state (S-1). Subsequent planarisation and relaxation to the product ground state proceed through barrier crossing on the S-1 potential energy surface (PES) and take place within 1.1 ps after excitation. Simulations show that more than 90% of the trajectories involving C-O bond elongation lead to the planar, open-ring product, while relaxation back to the S-0 of the closed-ring form is accompanied by C-N elongation. All ensuing spectral dynamics are ascribed to vibrational relaxation and thermalisation of the product with a time constant of 13 ps. The latter shows dependency on characteristics of the solvent with solvent relaxation kinetics playing a role.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2019. Vol. 21, no 33, p. 18119-18127
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Theoretical Chemistry
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URN: urn:nbn:se:liu:diva-160391DOI: 10.1039/c9cp02950hISI: 000482471400010PubMedID: 31403633OAI: oai:DiVA.org:liu-160391DiVA, id: diva2:1353575
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Funding Agencies|Max Planck Society

Available from: 2019-09-23 Created: 2019-09-23 Last updated: 2019-11-28

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