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Russian Journal of Organic Chemistry

, Volume 48, Issue 1, pp 52–58 | Cite as

Quantum-chemical study on nitrosonium complexes of Bi- and polycyclic aromatic compounds

  • R. V. Andreev
  • G. I. BorodkinEmail author
  • V. G. Shubin
Article

Abstract

The affinities of bi- and polycyclic aromatic compounds for nitrosonium ion (\(A_{NO^ + } \)) were calculated at the RI-MP2/L1 and DFT/PBE/3z levels of theory. Both methods gave generally similar geometric parameters of nitrosonium complexes. The formation of pincer complexes in which the NO+ ion is linked to two aromatic rings is more energetically favorable than the formation of analogous complexes through external binding of NO+ to one aromatic ring. Linear correlations were found between the calculated \(A_{NO^ + } \) values of aromatic compounds and experimental equilibrium constants for the reactions of these compounds with nitrosonium ion in solution. Structural peculiarities of the examined nitrosonium complexes are discussed.

Keywords

Aromatic Ring Aromatic Compound Analogous Complex Polycyclic Aromatic Compound Nitrosonium 
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.

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Copyright information

© Pleiades Publishing, Ltd. 2012

Authors and Affiliations

  • R. V. Andreev
    • 1
  • G. I. Borodkin
    • 1
    Email author
  • V. G. Shubin
    • 1
  1. 1.Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian DivisionRussian Academy of SciencesNovosibirskRussia

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