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Multi-conformational compounds with two absorbing groups

VI. Cyclopropane

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Abstract

Two methods are proposed for dealing with a three-membered ring which is incorporated into a large molecule. The first, an all-valence electron approach, is an iterative CNDO/2 which provides, through bond indices, self-consistent hybridizations and valency angles. The second is compatible with π-electron approaches and aims at the study of conjugation and transmission of conjugation. The methods are illustrated by application to the unsubstituted cyclopropane molecule.

Résumé

On propose deux méthodes pour étudier les molécules contenant une composante cyclopropanique. La première, qui tient compte de tous les électrons de valence, est une CNDO/2 itérative qui fournit — par l'intermédiaire des indices carrés de liaison — des valeurs auto-cohérentes pour l'hybridation et les angles de valence. L'autre, compatible avec les techniques π-électroniques, a pour but l'étude de la conjugaison et de la transmission de conjugaison. Les méthodes sont illustrées par application au cyclopropane non-substitué.

Zusammenfassung

Es werden zwei Methoden zur Behandlung von Molekülen, die einen Dreiring enthalten, vorgeschlagen. Die eine besteht in der iterativen Anwendung des CNDO/2-Verfahrens mit selbst-konsistenten Hybridisierungen und Valenzwinkeln. Die zweite entspricht etwa einem π-Elektronenverfahren und dient besonders dem Studium von Konjugationseffekten. Illustriert werden beide am Beispiel des einfachen Cyclopropan.

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Authors and Affiliations

  1. Department of Organic Chemistry, Hebrew University, Jerusalem

    Amatzya Y. Meyer

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  1. Amatzya Y. Meyer
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For Part V, see Ref. [1].

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Meyer, A.Y. Multi-conformational compounds with two absorbing groups. Theoret. Chim. Acta 22, 271–282 (1971). https://doi.org/10.1007/BF00530272

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  • DOI: https://doi.org/10.1007/BF00530272

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