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Theoretical study on the photochemical CC bond cleavage reaction via acetophenone-type excited triplet state

✍ Scribed by Nobuyuki Ichinose; Kazuhiko Mizuno; Yoshio Otsuji; Hiroto Tachikawa

Book ID: 104215612
Publisher: Elsevier Science
Year: 1994
Tongue: French
Weight: 319 KB
Volume: 35
Category: Article
ISSN: 0040-4039
DOI: 10.1016/s0040-4039(00)75845-x

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✦ Synopsis

Electronic interaction between C&p o bonds of the alkyl groups and x-orbitals on the Cacetylphenyl ring in the lowest triplet state of 4acetylphenylpropane and 1.2-bis(4acetylphenyl)ethane was studied as a function of &C!p bond length by means of semiempirical MNDO MO calculations. The transition and final states of the title reaction were energetically estimated from potential curves of the lowest and a.o* triplet states to determine energy barriers and heats of reaction. discussed on the basis of these results.

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