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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
Article

Abstract

[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+.

Keywords

Physical Chemistry Catalysis C2H2 Acetylene Calculation Result 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Abstract

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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