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Cyclisation of alkoxy radicals. A semiempirical MNDO-PM3 study

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1994
Authors
Juranić, Ivan
Mihailović, Mihailo Lj.
Dabović, Milan
Article (Published version)
,
Royal Society of Chemistry
Metadata
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Abstract
The reactivity of the butoxy and 3-methylcyclohexyl radicals, as representatives of alkoxy radicals, was studied by MNDO-PM3 semiempirical MO method. In both cases it was found that the oxy radical underwent easily 1,5-H migration giving a δ-hydroxyalkyl radical. The hydrogen abstraction reaction goes through two transition states. The first transition state (TS) with short O-H distance has an energy very similar to, or lower than, the TS for 1,5-H migration. The second TS is of higher energy and is much product-like. The overall cyclisation reaction has a high activation energy (over 40 kcal mol-1), and is therefore unlikely to occur spontaneously. Most likely, the cyclisation step needs assistance of some other surrounding molecules to speed up the reaction.
Source:
Journal of the Chemical Society, Perkin Transactions 2, 1994, 4, 877-881
Publisher:
  • Royal Society of Chemistry

ISSN: 1472779X

Scopus: 2-s2.0-37049087909
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/2710
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  • Radovi istraživača / Researchers' publications
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