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Calculations on the photodissociation of acetone

✍ Scribed by G.M. White; A.J. Yarwood; D.P. Santry

Publisher: Elsevier Science
Year: 1972
Tongue: English
Weight: 254 KB
Volume: 13
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(72)80090-3

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✦ Synopsis

CNDOj2 approximate molecular orbital calculr?tions \wre performed on the ground and escited states of acetone. A possible reaction pathway for the photodissociation was invest$ated by cakulating the energy of the 'rw* state as a function of the carbon-carbon internuclear distance. The results suggest that as the dissociation progresses the methyl goup appc;us to "roll-off" around the oxygen atom.

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