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Isomerization dynam...
Isomerization dynamics of a novel cis/trans-only merocyanine
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- Blaise, Nadine (author)
- Johann Wolfgang Goethe Universität Frankfurt am Main,Goethe University Frankfurt
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- Green, James A. (author)
- Johann Wolfgang Goethe Universität Frankfurt am Main,Goethe University Frankfurt
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- Benitez-Martin, Carlos, 1994 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Kaiser, Christoph (author)
- Johann Wolfgang Goethe Universität Frankfurt am Main,Goethe University Frankfurt,FOM Institute for Atomic and Molecular Physics - AMOLF
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- Braun, Markus (author)
- Johann Wolfgang Goethe Universität Frankfurt am Main,Goethe University Frankfurt
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- Schaible, Jonas M. (author)
- Johann Wolfgang Goethe Universität Frankfurt am Main,Goethe University Frankfurt
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- Andreasson, Joakim, 1973 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Burghardt, Irene (author)
- Johann Wolfgang Goethe Universität Frankfurt am Main,Goethe University Frankfurt
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- Wachtveitl, Josef (author)
- Johann Wolfgang Goethe Universität Frankfurt am Main,Goethe University Frankfurt
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(creator_code:org_t)
- 2024
- 2024
- English.
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In: ChemPhotoChem. - 2367-0932. ; 8:3
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Abstract
Subject headings
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- Merocyanines (MC) usually adopt ring opened zwitterionic structures that are interconvertible with their ring-closed spiropyran photoisomers. By methylating the phenolate oxygen, and thereby blocking the ring-closure reaction, a cis/trans-only MC photoswitch was obtained, yielding a perfect candidate for a detailed examination of the cis/trans isomerization mechanism for this class of compounds. This photoswitch displays outstanding properties including excellent photoreaction quantum yields and photoswitching turnovers. Due to the central polymethine bridge of MC, in principle eight cis (C)/trans (T) isomers are possible. Density Functional Theory (DFT) calculations revealed the CCT and TTT-isomers of the studied compound as most stable cis and trans ground state isomers, respectively. UV/vis transient absorption studies combined with conical intersection computations with the complete active space self-consistent field (CASSCF) method show that both trans/cis- and cis/trans-photoisomerizations are initiated by a rotation of the central doubled bond fragment. A hot ground state species is then formed, which undergoes a second isomerization. Thus, the cis/trans reaction proceeds via a CCT-CTT-TTT sequence and the reverse reaction via TTT-TCT-CCT.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Organisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Organic Chemistry (hsv//eng)
Keyword
- photoswitches
- merocyanine
- quantum chemistry
- isomerization pathways
- time-resolved spectroscopy
Publication and Content Type
- art (subject category)
- ref (subject category)
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