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  • 1
    ISSN: 1432-2234
    Keywords: Correlation energy of radicals ; Perturbation calculations of correlation energy of radicals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The title technique was applied to a series of elementary chemical reactions. Second and third order contributions to the correlation energy were computed for the basis sets of the double zeta and double zeta plus polarization quality. Calculated heats of reaction and energies of activation were compared with the experimental data and the results of the bestab initio calculations reported in the literature.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Angewandte Chemie International Edition in English 28 (1989), S. 677-694 
    ISSN: 0570-0833
    Keywords: Color ; Conjugation ; Dyes/Pigments ; Chromophores ; Theoretical chemistry ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Until now the study of organic compounds in which the π-electron system is excited by absorbed light has been mainly concentrated on the ultraviolet and visible regions of the electromagnetic spectrum. Various new applications, such as the use of conjugated organic compounds as dye lasers or as materitals for storing information with the help of diode lasers, led to the synthesis of new compounds which absorb light in the near in infrared (NIR). It is possible to use structure-color relationships to predict the properties of such new compounds when they belong to dyestuff classes which have already been studied in detail; in this case the approach involves decreasing the energy difference between the ground state and the first excited state. A less conventional starting point is provided by molecular structures in which from the outset there is only a very small energy difference between the lowest-energy electronic states; such diradicaloid molecules occupy a special position among the various types of organic compounds. It is possible by means of suitable structural modification to stabilize such molecules in a singlet from which absorbs light at very long wavelengths (i.e. at small wave numbers).
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
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