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  • 1
    Digitale Medien
    Digitale Medien
    Calculations of the absorption and emission spectra of p-N,N-dimethylaminobenzonitrile and analogues in solution (1995)
    Springer
    Theoretical chemistry accounts 90 (1995), S. 383-395 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Absorption spectra ; Emission spectra ; p-N,N-dimethylaminobenzonitrile ; Self-consistent reaction field
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary A self-consistent reaction field (SCRF) method that accounts for full electronic relaxation of the initial and final state in an electron transition is derived. The absorption and emission spectra of p-N,N-dimethylaminobenzonitrile (DMABN) and 6-cyanobenzquinuclidine (CBQ) are calculated in different solvents as a test of the method. The results from the fully relaxed SCRF method compare very well with results from a first-order relaxation SCRF model as well as with the experimental absorption and emission spectra of the two molecules considered in detail in this work.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01113543
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    On the reduced and oxidized forms of the FeMo- cofactor of Azotobacter vinelandii nitrogenase (1997)
    Springer
    Theoretical chemistry accounts 96 (1997), S. 141-145 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Key words: Nitrogenase ; Nitrogen fixation ; FeMo enzymes ; Oxidation reduction of FeMo cofactor ; INDO
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract. Reduced and oxidized forms of the FeMo- cofactor of Azotobacter vinelandii nitrogenase are examined theoretically within the intermediate neglect of differential overlap model. The results obtained favor one of the experimentally suggested modes of contraction of the metal system which results in an expansion of the central cavity of the cofactor. The bond index analysis indicates marked changes in the Mo coordination upon electron addition which may contribute to an opening of the Mo atom as a possible binding site at the advanced stages of the reduction process. In this work we also compare the 39- and 41-electron [MoFe7] core as possible native resting states, both compatible with known spin and Mössbauer spectroscopies.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s002140050215
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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