Abstract
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.
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