• 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.
Язык оригиналаанглийский
Страницы (с-по)995-1000
ЖурналRussian Journal of General Chemistry
Номер выпуска7
СостояниеОпубликовано - 2001
Опубликовано для внешнего пользованияДа

ID: 5155248