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Overlap partitioning as a tool for predicting molecular rearrangements

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Abstract

A partitioned total diatomic overlap is suggested as a tool for predicting the course of rearrangements in carbonium ions and other reactive intermediates by use of CNDO molecular orbital calculations.

Zusammenfassung

Ein Aufteilungsmodus für die zweiatomige Gesamt-Überlappung wird vorgeschlagen. Damit läßt sich der Verlauf von Carbonium-Umlagerungen, bzw. anderer reaktiver Zwischenstufen, mittels CNDO-Rechnungen voraussagen.

Résumé

Proposition d'un procédé de partition du recouvrement diatomique total pour la prédiction du cours des réarrangements dans les ions carbonium et autres intermédiaires réactifs par l'emploi de calculs d'orbitales moléculaires CNDO.

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Authors and Affiliations

  1. Department of Chemistry, Louisiana State University in New Orleans, 70122, New Orleans, Louisiana

    R. L. Flurry Jr., Donna Breen & Donna L. Howland

Authors
  1. R. L. Flurry Jr.
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  2. Donna Breen
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  3. Donna L. Howland
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Flurry, R.L., Breen, D. & Howland, D.L. Overlap partitioning as a tool for predicting molecular rearrangements. Theoret. Chim. Acta 20, 371–377 (1971). https://doi.org/10.1007/BF00527192

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  • DOI: https://doi.org/10.1007/BF00527192

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