CHEMISTRY OF ELECTRONICALLY EXCITED RUTHENIUM POLYPYRIDINE COMPLEXES: III.1 ELECTRONIC STRUCTURE OF COMPLEXES CIS-[RU(2,2'-BPY)2(4,4'-BIPY)(X)]Q. / Sizova, O.V.; Sizov, V.V.; Ershov, A. Yu.; Nikol'skii, A.B.; Baranovskii, V.I.; Shashko, A.D.
In: Russian Journal of General Chemistry, No. 7, 2001, p. 995-1000.Research output: Contribution to journal › Article › peer-review
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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 -
ID: 5155248