TY - JOUR

T1 - DFT study of the [Ru(NO)Cl 5] 2- ion

T2 - Metastable states and isomerization path

AU - Sizova, Olga V.

AU - Sizov, Vladimir V.

AU - Baranovski, Victor I.

PY - 2004/9/10

Y1 - 2004/9/10

N2 - Metastable states of the [Ru(NO)Cl 5] 2- ion were investigated in the framework of density functional theory. Calculations were carried out with B3LYP and SVWN functionals using the LanL2DZ and DZVP basis sets. Three local minima corresponding to the linear η 1-NO, η 1-ON, and side-wise η 2-NO coordination were found. Synchronous transit-guided reaction path calculations show that these local minima belong to the same potential energy surface. The change of the RuNO angle along the reaction coordinate is accompanied by out-of-plane distortion of the O-N-Ru-Cl trans fragment in the vicinity of the transition states.

AB - Metastable states of the [Ru(NO)Cl 5] 2- ion were investigated in the framework of density functional theory. Calculations were carried out with B3LYP and SVWN functionals using the LanL2DZ and DZVP basis sets. Three local minima corresponding to the linear η 1-NO, η 1-ON, and side-wise η 2-NO coordination were found. Synchronous transit-guided reaction path calculations show that these local minima belong to the same potential energy surface. The change of the RuNO angle along the reaction coordinate is accompanied by out-of-plane distortion of the O-N-Ru-Cl trans fragment in the vicinity of the transition states.

KW - Density functional theory (DFT)

KW - Metastable states

KW - Potential curves

KW - Ruthenium nitrosyl complexes

UR - http://www.scopus.com/inward/record.url?scp=4544372320&partnerID=8YFLogxK

U2 - 10.1016/j.theochem.2004.06.020

DO - 10.1016/j.theochem.2004.06.020

M3 - Article

AN - SCOPUS:4544372320

VL - 683

SP - 97

EP - 102

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

IS - 1-3

ER -