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  • 1
    Electronic Resource
    Electronic Resource
    MO-LCAO Calculations of Polymethines (1975)
    Springer
    Theoretical chemistry accounts 36 (1975), S. 351-355 
    Details
    ISSN: 1432-2234
    Keywords: Polymethines ; Streptopolymethines
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Idealized polymethines are defined as conjugated chain molecules with complete bond equilization and charge alternation. A constant π-bond order along the chain with N atoms has been derived for three types of polymethines which differ by the nature of the heteroatomic end groups. Corresponding to the number of π-electrons they are termined (N + 1)π-, Nπ- or (N − 1)π-polymethines. This classification embraces closed shell as well as open shell systems. The relations for the energy eigenvalues, coefficients and derived quantities have been obtained in closed form. The results for the different classes of polymethines are strongly related. Their molecular properties should be similar.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00549699
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Band structure of even and ions of odd polyenes (1977)
    Springer
    Theoretical chemistry accounts 46 (1977), S. 191-203 
    Details
    ISSN: 1432-2234
    Keywords: Polyenes, even, band structure of ∼ ; Polyenes, ions of odd, band structure of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The analysis of experimental data for singlet transitions (ΔE n) of even polyenes (I), cations (II) and anions (III) of odd polyenes show that for infinite chains ΔE ∞(I)/ΔE ∞(II)=ΔE ∞(I)/ΔE ∞(III) = 2:1. It is shown that the energy gap is equal for the three systems. In cases (II) and (III) there is a level (NBMO) in the gap which is vacant in (II) and occupied in (III). That is why the first optical transition in (II) and (III) depends on the semiwidth of the gap.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00578229
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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