TY - JOUR

T1 - CHEMISTRY OF ELECTRONICALLY EXCITED RUTHENIUM POLYPYRIDINE COMPLEXES: III.1 ELECTRONIC STRUCTURE OF COMPLEXES CIS-[RU(2,2'-BPY)2(4,4'-BIPY)(X)]Q

AU - Sizova, O.V.

AU - Sizov, V.V.

AU - Ershov, A. Yu.

AU - Nikol'skii, A.B.

AU - Baranovskii, V.I.

AU - Shashko, A.D.

PY - 2001

Y1 - 2001

N2 - 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.

AB - 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.

M3 - Article

SP - 995

EP - 1000

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 7

ER -