✦ LIBER ✦

The Interaction of Nonbonding Orbitals in Carbonyls

✍ Scribed by Jerrald R. Swenson; Roald Hoffmann

Publisher: John Wiley and Sons
Year: 1970
Tongue: German
Weight: 435 KB
Volume: 53
Category: Article
ISSN: 0018-019X
DOI: 10.1002/hlca.19700530848

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✦ Synopsis

Zusammenfassung. In Dicarbonylen wie Glyoxal oder Benzochinon bilden die nichtbindenden Sauerstofforbitale delokalisierte Molekelorbitale mit verschiedenen Energien. Wir berichten iiber EHTund CNDO/Z-Berechnungen einiger Dione und Trione. Die berechnete Aufspaltung zwischen den Nnichtbindenden 0 Kombinationen wird auf der Grundlage der u through-space 1) und H throughbond )) Wechselwirkung analysiert. Bei den tiefliegenden nichtbindenden Orbitalen der Carbonylgruppen scheint der zweite Faktor zu dominieren. Gerust-cr-Orbitale und nichtbindende Sauerstofforbitale sind stark miteinander gemischt.

An isolated carbonyl group is characterized by two 'lone-pair' orbitals, described as equivalent in the valence structure 1. In any molecular orbital description of a carbonyl group, symmetry adapted combinations of these two equivalent lone-pairs must be taken, resulting in the s and fi type lone-pairs of 2. The latter orbitals are D 1 2 ' -'

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