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Ab initio calculation of the stabilities of the oxetenyl anion and cation

✍ Scribed by Louis E. Friedrich; Patrick Yuk-Sun Lam

Publisher: Elsevier Science
Year: 1980
Tongue: French
Weight: 210 KB
Volume: 21
Category: Article
ISSN: 0040-4039
DOI: 10.1016/s0040-4039(00)92785-0

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✦ Synopsis

Ab initio calculations show a cyclic resonance stabilization of -20 kcal/molfor 6-pi electron oxetenyl anion. The 4-pi electron cation is destabilized by -50 kcal/mol. Molecular orbital calculations not only serve to rationalize experimental data, but also to calculate quantities that are experimentally unavailable as well as to provide theoretical guidance for future experimentation.

In this regard, we are interested in whether the stabilities of the oxetenyl anion and cation, la,b, will be unusual since they are formally composed of 6-pi -and 4-pi electrons, respectively.

Furthermore, the results of the calcula-

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