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Russian Chemical Bulletin

, Volume 58, Issue 3, pp 489–492 | Cite as

Acyclic and cyclic forms of the radicals HO4⋅ CH3O4⋅ and C2H5O4·: ab initio quantum chemical calculations

  • I. V. Trushkov
  • M. M. Silaev
  • N. D. Chuvylkin
Full Articles

Abstract

Acyclic and cyclic structures and total energies of radicals HO4⋅ CH3O4⋅ and C2H5O4· were calculated by ab initio quantum chemical methods. Depending on the computational method and basis sets used, the cyclic conformer of the HO4· radical is 4.8 to 7.3 kJ mol-1 more stable than the acyclic one. For the first two representatives of the homologous series of alkyl tetraoxyl radicals, CH3O4· and C2H5O4, MP2/6-311++G** calculations predict insignificant energy differences (1.2 kJ mol-1) between six-membered cyclic and acyclic conformers. Apparently, these radicals can exist in both forms.

Key words

radicals ozone quantum chemical calculations acyclic and cyclic forms 

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Copyright information

© Springer Science+Business Media, Inc.  2009

Authors and Affiliations

  • I. V. Trushkov
    • 1
  • M. M. Silaev
    • 1
  • N. D. Chuvylkin
    • 2
  1. 1.Department of ChemistryM. V. Lomonosov Moscow State UniversityMoscowRussian Federation
  2. 2.N. D. Zelinsky Institute of Organic ChemistryRussian Academy of SciencesMoscowRussian Federation

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