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Theoretical Study of Small Ring Compounds. I. Cyclopropene and Cyclobutene

✍ Scribed by J. M. André; M. Cl. André; G. Leroy

Publisher
Wiley (John Wiley & Sons)
Year
2010
Weight
504 KB
Volume
78
Category
Article
ISSN
0037-9646

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✦ Synopsis

In this work, we report an all-electron SCF-LCAO-MO computation for the ground-state wave functions of the cyclopropene and cyclobutene molecules. The study of the ethylenic bond shows some delocalization of d i k e electrons to the methylene groups. Experimental results are discussed.

On ddcrit un calcul (( ab initio)) de la fonction d'onde de I'dtat fondamental du cycloproptne et du cyclobuttne. Le comportement de la liaison tthyldnique est dtudid et l a k e apparaitrela possibilitede delocalisation avecles groupes methylbnes.

On compare les valeurs thdoriques a certains resultats expkrimentaux.

Wir beschreiben "ab initio" die Berechnung der Wellenfunktion des Grundzustandes von Cyclopropen und Cyclobuten. Das Verhalten der Doppelbindung wird untersucht und eine Verschiebung dieser zum Methylen Kohlenstoff wurde beobachtet. Die theoretischen Werte wurden mit experimentellen Daten verglichen.

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