Abstract
The electronic structure of several phospha-alkenes has been studied by the MNDO method. The frontier orbitals (occupied and unoccupied) of these compounds are of the π type. The conjugation effects have a significant influence on their energy and structure, as well as on the intramolecular distribution of the electron density. The results of the calculations are consistent with the available experimental data. The MNDO method makes it possible to predict the possible paths for the chemical conversion of phospha-alkenes in reactions with charge and orbital control.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 25, No. 2, pp. 143–149, March–April, 1989.
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Pen'kovskii, V.V., Boldeskul, I.E. Electronic structure and properties of the reaction centers of phospha-alkenes in the MNDO approximation. Theor Exp Chem 25, 128–133 (1989). https://doi.org/10.1007/BF01135000
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DOI: https://doi.org/10.1007/BF01135000