TY - JOUR

T1 - Valence structural analysis of the metal-ligand bond in the {RuNO} 6 group

AU - Sizova, O. V.

AU - Baranovskii, V. I.

AU - Ivanova, N. V.

AU - Sizov, V. V.

AU - Ershov, A. Yu

AU - Nikol'skii, A. B.

PY - 2002/12/1

Y1 - 2002/12/1

N2 - The electronic structure of complexes [Ru(XY)L5]q (L = NH3, CI-, CN-; XY = NO, CO, N2) was represented as a combination of valence schemes based on ab initio and semiempirical quantum-chemical calculations. It was found that schemes corresponding to a covalent π bond between Ru(III) and NO contribute most in the case of the complexes containing a {RuNO}3+ group, which makes possible the nitroso ligands in these compounds to be considered as uncharged NO molecules. The necessity of inclusion of electron correlation in the description of π interactions between the metal and ligands was shown.

AB - The electronic structure of complexes [Ru(XY)L5]q (L = NH3, CI-, CN-; XY = NO, CO, N2) was represented as a combination of valence schemes based on ab initio and semiempirical quantum-chemical calculations. It was found that schemes corresponding to a covalent π bond between Ru(III) and NO contribute most in the case of the complexes containing a {RuNO}3+ group, which makes possible the nitroso ligands in these compounds to be considered as uncharged NO molecules. The necessity of inclusion of electron correlation in the description of π interactions between the metal and ligands was shown.

UR - http://www.scopus.com/inward/record.url?scp=0037690330&partnerID=8YFLogxK

U2 - 10.1023/A:1023411021225

DO - 10.1023/A:1023411021225

M3 - Article

AN - SCOPUS:0037690330

VL - 72

SP - 1831

EP - 1839

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 12

ER -