Zusammenfassung
Nach der iterativen Methode der kleinsten Quadrate werden aus den UV-Spektren von 88 monocyclischen aromatischen Verbindungen mit insgesamt146 Elektronenbanden21 Heteroparameter für Coulomb- und Resonanzintegrale in derHückel-(HMO-)Methode sowie das β-Äquivalent bestimmt.
Abstract
By means of an iterative least-squares procedure semiempirical heteroparameters forCoulomb and resonance integrals, which are used in theHückel-(HMO-) approximation, are obtained from the UV-spectra of 88 monocyclic aromatic compounds with altogether 146 electronic bands. The correlation of calculated with experimental absorption frequencies is achieved by using the oscillator strengths, which are on the one hand calculated with starting parameters according to the HMO-procedure and on the other hand taken from the UV-spectra. The resulting parameters ofCoulomb integrals fit well in a linear relationship with valence state ionization energies.
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Derflinger, G., Lischka, H. Ein nach der iterativen Methode der kleinsten Quadrate aus UV-Spektren abgeschätzter HMO-Parametersatz für die Heteroatome. Monatshefte für Chemie 100, 1003–1014 (1969). https://doi.org/10.1007/BF00900588
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DOI: https://doi.org/10.1007/BF00900588