Abstract
The Pariser-Parr-Pople method has been used to calculate the π electronic structures and spectra of three methylvinylboranes. Two separate calculational models of the methyl group are considered and the agreement between observed and calculated spectral quantities is good. The reorganisation energies of these molecules are also evaluated.
Zusammenfassung
Mit der Methode von Pariser, Pople und Parr werden Struktur und Spektren der π-Elektronensysteme von drei Methylvinylboranen berechnet, ebenso ihre Reorganisationsenergien. Für die Methylgruppe werden zwei verschiedene Modelle verwendet. Die übereinstimmung zwischen berechneten und experimentellen Werten ist gut.
Résumé
A l'aide de la méthode Pariser-Parr-Pople nous avons calculé les structures et les spectres π-électroniques de trois méthylvinylboranes. Nous considérons deux modèles du groupe méthyl; les spectres observés et calculés s'accordent bien. En plus, les énergies de réorganisation de ces molécules sont évaluées.
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One of us (D.R.A.) wishes to thank the S.R.C. for a maintenance grant.
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Armstrong, D.R., Perkins, P.G. Self-consistent molecular orbital calculations on organoboron compounds. Theoret. Chim. Acta 5, 11–20 (1966). https://doi.org/10.1007/BF00527420
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DOI: https://doi.org/10.1007/BF00527420