Chemija / Chemistry
 ISSN 0235-7216 ISSN 2424-4538 (online) |
2011 m. Nr. 2 Modelling of electron transfer in dmabi dimer by quantum chemistry approach
This work is devoted to a quantum-chemical study of electron transfer (ET) processes in several DMABI (N,N-dimethylamino benzylidene indan-1,3-dione) dimers according to X-ray data of α-modification crystal. ET is evaluated by the Marcus theory and the Fermi golden rule in the framework of one-particle electronic state of a pending molecule. Visualization of the energetic parameters and topology of intermolecular ET allows creating the reaction model from its first principles.
Keywords: ordered molecular aggregates, dimer, DMABI, intermolecular electron transfer, electronic states, Fermi golden rule |
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