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A localized orbital study of the rearrangements CH3CH → CH2=CH2 and (CH3)2C → CH3CH=CH2

✍ Scribed by Mark S. Gordon; Patrick M. Saatzer; R.D. Koob

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
727 KB
Volume
37
Category
Article
ISSN
0009-2614

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✦ Synopsis

The structures ofcthylidcne and propylidene in their lowest singlet states :ue considered using INDO lnd MIND 112 calculations. Using a gadicnt optimization method, it is found that R!INDO/Z predicts no encrg minimu.n f-or singlet ethylidenc, while INDO predicts non-&ssic4 bridged structures for the sinclcts of c-thylidene 2nd propylidclie-INDO barriers to conversion OF rhc cxbenes to the corresponding nlkenes are estimated to be 3.1 and 15.

3 kcal/molc for ethylidene and propylidene, respectively. The localized orbit& for these molecuics are followed through the "transirior! state" to the nlkene, and it is found that the carbene lone pair nnd thrce-xnter CCH bond transrorm into 2 CC "banana" bond and vinyl CH bond, respectively.

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