UHF-AMI studies on 1,n (n = 2,3,4,5) intramolecular H-atom transfer reactions in alkyl radicals

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Abstract

The transition states of intramolecular 1,n (n = 2,3,4,5) H-atom transfer reactions from/to primary (p), secondary (s) or tertiary (t) carbon atoms were studied at the level of the semiempirical quantum-chemical method AM1 with the UHF approximation. The activation and reaction enthalpies were calculated and compared with data available in the literature. The calculated average differences between the activation enthalpies for pp-sp, pp-tp and ss-ts are 8.9±2.6, 18.0±5.5 and 9.7±1.3 kJ mol-1, respectively. The differences show a small decrease with increasing ring size.

Original languageEnglish
Pages (from-to)27-31
Number of pages5
JournalReaction Kinetics and Catalysis Letters
Volume58
Issue number1
Publication statusPublished - 1996

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Enthalpy
enthalpy
Chemical activation
activation
Atoms
atoms
Carbon
carbon
rings
approximation

Keywords

  • Activation enthalpies
  • Alkyl radicals
  • H-atom transfer
  • Intramolecular
  • Transition states
  • UHF-AMI

ASJC Scopus subject areas

  • Catalysis
  • Physical and Theoretical Chemistry

Cite this

UHF-AMI studies on 1,n (n = 2,3,4,5) intramolecular H-atom transfer reactions in alkyl radicals. / Körtvélyesi, T.; Seres, L.

In: Reaction Kinetics and Catalysis Letters, Vol. 58, No. 1, 1996, p. 27-31.

Research output: Contribution to journalArticle

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