UHF-MINDO/3 studies on 1- and 2-alkylallyl radicals

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Abstract

Systematic theoretical studies of 1- and 2-alkylallyl (alkyl=methyl, ethyl, 2-propyl and t-butyl) radicals were carried out by the semiempiorical UHF-MINDO/3 method. The calculated stabilities of 2-alkyl substituted allyl radicals are less than those of unsubstituted and 1-alkyl substituted allyl radicals. The changes of the SOMO energies are in good agreement with the reactivity of these radicals in H-abstraction and addition reactions in the gas phase.

Original languageEnglish
Pages (from-to)403-409
Number of pages7
JournalReaction Kinetics and Catalysis Letters
Volume37
Issue number2
DOIs
Publication statusPublished - Sep 1988

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Addition reactions
Gases
reactivity
vapor phases
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Catalysis

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UHF-MINDO/3 studies on 1- and 2-alkylallyl radicals. / Körtvélyesi, T.; Seres, L.

In: Reaction Kinetics and Catalysis Letters, Vol. 37, No. 2, 09.1988, p. 403-409.

Research output: Contribution to journalArticle

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