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  • 1
    Electronic Resource
    Electronic Resource
    Modeling Lanthanide Complexes: Towards the Theoretical Design of Light Conversion Molecular Devices (1997)
    Springer
    Molecular engineering 7 (1997), S. 293-308 
    Details
    ISSN: 1572-8951
    Keywords: Sparkle model ; lanthanide complexes ; INDO/S-CI ; energy transfer ; luminescence
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Theoretical techniques have been developed and/or improved to predict the molecular structure of lanthanide complexes which were used to calculate their electronic properties, in particular, their electronic spectra and energy levels necessary to calculate the rates of energy transfer from the ligands to the metal ion. The molecular structure has been obtained by the SMLC/AM1 (Sparkle Model for the Calculation of Lanthanide Complexes – Austin Model 1) model where the lanthanide ion is simulated by a sparkle implemented into the AM1 Hamiltonian used to perform a HF-SCF (Hartree-Fock Self-Consistent Field) calculation. The previous implementation of the SMLC/AM1 model (sparkle/1) involving only two parameters has been generalized to be consistent with the AM1 Hamiltonian and the new model (sparkle/2) significantly improved the prediction of molecular structures of Eu(III) complexes. For the electronic spectra and energy level calculations of the lanthanide complexes the model replaces the metal ion by a point charge with the ligands held in their positions as determined by the SMLC/AM1 model, and uses a INDO/S-CI (intermediate neglect of differential overlap/spectroscopic-configuration interaction) model. A preliminary study of the solvent effects on the absorption spectra of the free ligand is also presented. For the ligand-lanthanide ion energy transfer Fermi's golden rule is used with the multipolar and exchange mechanisms being implemented and tested for several complexes. These theoretical techniques have been applied to several complexes yielding very good results when compared to experimental data as well as predictions for the molecular and electronic structures and the relative contributions of the mechanisms for the energy transfer rates.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1008227001656
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  • 2
    Electronic Resource
    Electronic Resource
    Adenine-Thymine proton relay: Electric field and environmental effects on point mutation DNA (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 35-44 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The formation of ionic base pair adenine-thymine (A+-T-) has been studied using the ISCRF-AM1 (Inhomogeneous Self-Consistent Reaction Field-Austin Model 1) approach. In the vacuum, the potential energy shape for the proton relay is the same as the one previously obtained by ab initio methods, namely, a single-well energy profile characterized by a monotonically increasing energy function. When the effects of an electric field and a polarizable medium are included via ISCRF formalism, a double-well potential energy profile is obtained. The consequence of these results for spontaneous mutagenesis has been quantitatively discussed, using a parabolic and Eckart type potential for tunneling rate calculations.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560381707
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    Paper (German National Licenses)
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