• O.V. Sizova
  • V.V. Sizov
  • A. Yu. Ershov
  • A.B. Nikol'skii
  • V.I. Baranovskii
  • A.D. Shashko
The results of ab initio quantum-chemical calculations of isolated ruthenium(II) complexes cis- [Ru(bpy)2(bipy)(X)]44q (bpy is 2,2'-bipyridyl, bipy is 4,4'-bipyridyl; X = NH3, Cl-, Br-, CN-, NO-2, ONO-, MeCN, and NO+) are presented. Analysis of the charge distributions and the orbital structures of the complex ions points to absence of strong π-acceptor bonds Ru-bpy, Ru-bipy, and Ru-X (X = NO+), to delocalization of π-electron density under the action of strong donors X, to localized nature of lowest unoccupied molecular orbitals, and to special position of the nitrosyl complexes in this series.
Original languageEnglish
Pages (from-to)995-1000
JournalRussian Journal of General Chemistry
Issue number7
StatePublished - 2001
Externally publishedYes

ID: 5155248