Abstract
The rearrangement of the NO ligand in ruthenium–nitrosyl–tetraammine complexes trans‐[Ru(NO)(NH3)4X]2+ (X = F–, Cl–, OH–, SH–) has been studied for metastable oxygen‐coordinated NO complexes by means of DFT. On the basis of obtained data, this rearrangement is concluded to be caused by ligand‐to‐metal charge transfer of the p(X)→π*(Ru–ON) type. The excitation energy for electron transfer from p‐orbital of ligand to LUMO correlates perfectly with the activation energy of isomerization. Found correlations are explained in terms of electronegativity of the trans ligand X.
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