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Mechanism of the Wolff rearrangement. 6. Ab initio molecular orbital calculations on the thermodynamic and kinetic stability of the oxirene molecule

โœ Scribed by Strausz, O. P.; Gosavi, R. K.; Denes, A. S.; Csizmadia, I. G.


Book ID
126076933
Publisher
American Chemical Society
Year
1976
Tongue
English
Weight
327 KB
Volume
98
Category
Article
ISSN
0002-7863

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Ab initio molecular orbital calculations
โœ Wei Chen; H. Bernhard Schlegel ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 375 KB

The mechanisms of BF, BCI, AIF and AICI reacting with 302 have been investigated by ab initio molecular orbital methods at the PMP4/6-31G \* and G2 levels of theory. The BX + 302 reactions proceed via an XBOO intermediate that can dissociate to give XBO + 30, which can react further to yield BO 2 +