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Theoretical treatment of overcrowding in phenanthrene

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Abstract

A theoretical study has been made of the deformations in the phenanthrene molecule resulting from the hydrogen-hydrogen overcrowding. The applicability of the Coulson-Haigh approach to such steric effects has been shown to have considerable potential, although the quantitative application requires further attention. The calculations suggest that the slight aplanarity observed in experimental work is possibly caused by crystal forces, rather than being due to intramolecular repulsion.

Zusammenfassung

Die Deformationen des Phenanthren-Moleküls, die von der gegenseitigen Störung der H-Atome herrührt, wurde theoretisch untersucht. Es wird gezeigt, daß die Coulson-Haigh-Methode auf derartige sterische Effekte erfolgreich anwendbar ist, obwohl die quantitative Auswertung noch weiter ausgearbeitet werden sollte. Die Berechnungen zeigen, daß die geringe experimentell beobachtete Nicht-Planarität möglicherweise durch Kristallkräfte, und nicht durch intramolekulare Kräfte verursacht wird.

Résumé

Etude théorique des déformations dans la molécule de phénanthrène résultant de l'encombrement muel des hydrogènes. L'approche de Coulson-Haigh pour de tels effets stériques offre de grandes possibilités moyennant un examen plus poussé des applications quantitatives. Les calculs montrent que le faible défaut de planéité observé expérimentalement est peut-être dû aux forces cristallines plutôt qu'à la répulsion intramoléculaire.

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Authors and Affiliations

  1. Puerto Rico Nuclear Center and Department of Chemistry, University of Puerto Rico, Puerto Rico

    Alec Grimison

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  1. Alec Grimison
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The Puerto Rico Nuclear Center is operated by the University of Puerto Rico for the Atomic Energy Commission under Contract AT(40-1)-1833.

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Grimison, A. Theoretical treatment of overcrowding in phenanthrene. Theoret. Chim. Acta 20, 263–272 (1971). https://doi.org/10.1007/BF00528552

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  • DOI: https://doi.org/10.1007/BF00528552

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