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Ultrafast ring-open...
Ultrafast ring-opening and solvent-dependent product relaxation of photochromic spironaphthopyran
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- Bittmann, Simon F. (author)
- Max Planck Inst Struct and Dynam Matter, Germany
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- Dsouza, Raison (author)
- Max Planck Inst Struct and Dynam Matter, Germany; Univ Hamburg, Germany
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- Siddiqui, Khalid M. (author)
- Max Planck Inst Struct and Dynam Matter, Germany
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- Hayes, Stuart A. (author)
- Max Planck Inst Struct and Dynam Matter, Germany
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- Rossos, Andreas (author)
- Max Planck Inst Struct and Dynam Matter, Germany
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- Corthey, Gaston (author)
- Max Planck Inst Struct and Dynam Matter, Germany; Univ Nacl San Martin, Argentina
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- Kochman, Michal (author)
- Linköpings universitet,Bioinformatik,Tekniska fakulteten,Max Planck Inst Struct and Dynam Matter, Germany
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- Prokhorenko, Valentyn I. (author)
- Max Planck Inst Struct and Dynam Matter, Germany
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- Murphy, R. Scott (author)
- Univ Regina, Canada
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- Schwoerer, Heinrich (author)
- Max Planck Inst Struct and Dynam Matter, Germany
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- Miller, R. J. Dwayne (author)
- Max Planck Inst Struct and Dynam Matter, Germany; Univ Toronto, Canada; Univ Toronto, Canada
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(creator_code:org_t)
- 2019
- 2019
- English.
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In: Physical Chemistry, Chemical Physics - PCCP. - : ROYAL SOC CHEMISTRY. - 1463-9076 .- 1463-9084. ; 21:33, s. 18119-18127
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Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Bittmann, Simon ...
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Dsouza, Raison
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Siddiqui, Khalid ...
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Hayes, Stuart A.
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Rossos, Andreas
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Corthey, Gaston
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Kochman, Michal
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Prokhorenko, Val ...
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Murphy, R. Scott
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Schwoerer, Heinr ...
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Miller, R. J. Dw ...
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Theoretical Chem ...
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Physical Chemist ...
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Linköping University