Photoinduced electron transfer in bianthryl and cyanobianthryl in solution: The case for a high-frequency intramolecular reaction coordinate

Journal of Physical Chemistry A

Volumn 107, Issue 48, 2003, Pages 10228-10232

  Kovalenko, S A ^a   Perez Lustres J L ^a   Ernsting, N P ^a   Rettig, W ^a  

^a HUMBOLDT UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; CHARGE TRANSFER; CHEMICAL RELAXATION; DERIVATIVES; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; PHOTOLYSIS;

BIANTHRYL; CYANOBIANTHRYL; INTRAMOLECULAR REACTION COORDINATE; INTRAMOLECULAR TWIST COORDINATE; SOLVENT RELAXATION;

ORGANIC COMPOUNDS;

EID: 0346948389     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026802t     Document Type: Letter

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19. -1) and the relative population with angle α ≤ 71° or α ≥ 109° is calculated, then a monoexponential 430 fs rise is found. But if the observed kinetics is assigned to torsion, then this implies that there is no dynamics due to solvation, contrary to previous analyses.
20. - (where A and C represent the anthryl and the cyanoanthryl unit, respectively). The first one is indeed close in energy to the LE state, and the second one lies higher in energy and is not accessible even in strongly polar solvents. Semiempirical quantum mechanical calculations were done with the AM1 Hamiltonian, as implemented in VAMP 7.5a. Electron correlation was included with the PECI method taking into account 364 configuration. Solvent effects were modeled with the SCRF method, (VAMP 7.5a, T. Clark, A. Alex, B. Beck, J. Chandrasekhar, P. Gedeck, A. Horn, M. Hutter, B. Martin, G. Rauhut, W. Sauer, T. Schindler, and T. Steinke, Erlangen, 2001).
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