Reaction Kinetics and Catalysis Letters

, Volume 31, Issue 1, pp 167–172 | Cite as

Ab initio investigation of the electron structure in bis-Cu+ acetylene and vinylidene complexes

  • N. M. Vitkovskaya
  • V. G. Bernshtein
  • F. K. Schmidt


[Cu(π-C2H2)2]+, [Cu(σ-CCH2)2]+ and [Cu(π-C2H2) (σ-CCH2]+ complexes have been studied by the ab initio double-zeta basis set method. It has been established that all calculated compounds are stable to decomposition into two C2H2 molecules and Cu+ cation and into one C2H2 molecules and the respective monocomplex. Calculation results suggest the possibility of intramolecular acetylene-vinylidene rearrangement in the coordination sphere of Cu+.


Physical Chemistry Catalysis C2H2 Acetylene Calculation Result 
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Методом ab initio в двухэкспонентном базисе исследованы комплексы: [Cu(п-C2H2)2]+, [Cu(σ-CCH2)2]+, [Cu(π-C2H2) (σ-CCH2)]+. Все рассчитанные соединения устойчивы по отношению к распаду на две молекулы C2H2 и катион Cu+ и к распаду на одну молекулу C2H2 и соответствующий монокомплекс. На основании расчетов сделано предположение о возможности внутримолекулярной ацетилен-винилиденовой перегруппировки в координационной сфере катиона Cu+.


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Copyright information

© Akadémiai Kiadó 1986

Authors and Affiliations

  • N. M. Vitkovskaya
    • 1
  • V. G. Bernshtein
    • 1
  • F. K. Schmidt
    • 1
  1. 1.State UniversityIrkutskUSSR

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