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001     15678
005     20210129210629.0
024 7 _ |2 pmid
|a pmid:21070061
024 7 _ |2 DOI
|a 10.1021/jp108844g
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|a WOS:000284738500004
037 _ _ |a PreJuSER-15678
041 _ _ |a eng
082 _ _ |a 530
084 _ _ |2 WoS
|a Chemistry, Physical
084 _ _ |2 WoS
|a Physics, Atomic, Molecular & Chemical
100 1 _ |0 P:(DE-HGF)0
|a Ruckenbauer, M.
|b 0
245 _ _ |a Azomethane: Nonadiabatic Photodynamical Simulations in Solution
260 _ _ |a Washington, DC
|b Soc.
|c 2010
300 _ _ |a 12585 - 12590
336 7 _ |a Journal Article
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336 7 _ |a Output Types/Journal article
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336 7 _ |a Journal Article
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336 7 _ |a ARTICLE
|2 BibTeX
336 7 _ |a JOURNAL_ARTICLE
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336 7 _ |a article
|2 DRIVER
440 _ 0 |0 3693
|a Journal of Physical Chemistry A
|v 114
|x 1089-5639
|y 48
500 _ _ |a This work was supported by the Austrian Science Fund within the framework of the Special Research Programs F16 (Advanced Light Sources) and F41 (ViCoM) and Project P18411-N19. The authors are also thankful for the technical support and computer time at the VSC-Vienna Scientific Cluster (Project nos. 70019 and 70151) and at the Luna-Cluster of the Department of Scientific Computing, University of Vienna. Displays of molecular structures were made with VMD. VMD was developed with NTH support by the Theoretical and Computational Biophysics group at the Beckman Institute, University of Illinois at Urbana-Champaign (http://www.ks.uiuc.edu/Research/vmd/).
520 _ _ |a The nonadiabatic deactivation of trans-azomethane starting from the nπ* state has been investigated in gas phase, water, and n-hexane using an on-the-fly surface-hopping method. A quantum mechanical/molecular mechanics (QM/MM) approach was used employing a flexible quantum chemical level for the description of electronically excited states and bond dissociation (generalized valence bond perfect-pairing complete active space). The solvent effect on the lifetime and structural parameters of azomethane was investigated in detail. The calculations show that the nonadiabatic deactivation is characterized by a CNNC torsion, mainly impeded by mechanic interaction with the solvent molecules. The similar characteristics of the dynamics in polar and nonpolar solvent indicate that solvent effects based on electrostatic interactions do not play a major role. Lifetimes increase by about 20 fs for both solvents with respect to the 113 fs found for the gas phase. The present subpicosecond dynamics also nicely show an example of the suppression of C-N dissociation by the solvent cage.
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588 _ _ |a Dataset connected to Web of Science, Pubmed
650 _ 2 |2 MeSH
|a Azo Compounds: chemistry
650 _ 2 |2 MeSH
|a Hexanes: chemistry
650 _ 2 |2 MeSH
|a Models, Molecular
650 _ 2 |2 MeSH
|a Photochemistry
650 _ 2 |2 MeSH
|a Quantum Theory
650 _ 2 |2 MeSH
|a Solutions
650 _ 2 |2 MeSH
|a Solvents: chemistry
650 _ 2 |2 MeSH
|a Water: chemistry
650 _ 7 |0 0
|2 NLM Chemicals
|a Azo Compounds
650 _ 7 |0 0
|2 NLM Chemicals
|a Hexanes
650 _ 7 |0 0
|2 NLM Chemicals
|a Solutions
650 _ 7 |0 0
|2 NLM Chemicals
|a Solvents
650 _ 7 |0 110-54-3
|2 NLM Chemicals
|a n-hexane
650 _ 7 |0 503-28-6
|2 NLM Chemicals
|a azomethane
650 _ 7 |0 7732-18-5
|2 NLM Chemicals
|a Water
650 _ 7 |2 WoSType
|a J
700 1 _ |0 P:(DE-HGF)0
|a Barbatti, M.
|b 1
700 1 _ |0 P:(DE-HGF)0
|a Sellner, B.
|b 2
700 1 _ |0 P:(DE-Juel1)132204
|a Müller, Th.
|b 3
|u FZJ
700 1 _ |0 P:(DE-HGF)0
|a Lischka, H.
|b 4
773 _ _ |0 PERI:(DE-600)2006031-2
|a 10.1021/jp108844g
|g Vol. 114, p. 12585 - 12590
|p 12585 - 12590
|q 114<12585 - 12590
|t The @journal of physical chemistry / A
|v 114
|x 1089-5639
|y 2010
856 7 _ |u http://dx.doi.org/10.1021/jp108844g
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