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  Cooperating Dinitrogen and Phenyl Rotations in trans-Azobenzene Photoisomerization

Gámez Martinez, J. A., Weingart, O., Koslowski, A., & Thiel, W. (2012). Cooperating Dinitrogen and Phenyl Rotations in trans-Azobenzene Photoisomerization. Journal of Chemical Theory and Computation, 8(7), 2352-2358. doi:10.1021/ct300303s.

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 Creators:
Gámez Martinez, José Antonio1, Author              
Weingart, Oliver2, Author              
Koslowski, Axel1, Author              
Thiel, Walter1, Author              
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2Univ Dusseldorf, Inst Theoret Chem & Comp Chem, D-40225 Dusseldorf, Germany, ou_persistent22              

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 Abstract: Semiempirical OM2/MRCI surface-hopping simulations have been performed to study the trans-to-cis photoisomerization of azobenzene upon excitation to the S1 state. The decay dynamics to the ground state shows an oscillatory pattern that can be attributed to an out-of-plane rotation of the N2 moiety. The reaction is thus initially driven by N2 rotation which triggers phenyl rotations around the C–N bonds. The cis isomer is produced most effectively when the phenyl rings rotate in phase. Mode-specific excitations cause variations in the computed decay times and product yields.

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Language(s): eng - English
 Dates: 2012
 Publication Status: Published in print
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 Rev. Type: -
 Identifiers: DOI: 10.1021/ct300303s
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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Pages: - Volume / Issue: 8 (7) Sequence Number: - Start / End Page: 2352 - 2358 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832
DOI: 10.1021/ct300303s