Solution, Solid-State, and Computational Analysis of Agostic Interactions in a Coherent Set of Low-Coordinate Rhodium(III) and Iridium(III) Complexes.

ABSTRACT: A homologous family of low-coordinate complexes of the formulation trans-[M(2,2'-biphenyl)(PR₃ )₂ ][BAr^F₄ ] (M=Rh, Ir; R=Ph, Cy, iPr, iBu) has been prepared and extensively structurally characterised. Enabled through a comprehensive set of solution phase (VT ¹ H and ³¹ P NMR spectroscopy) and solid-state (single crystal X-ray diffraction) data, and analysis in silico (DFT-based NBO and QTAIM analysis), the structural features of the constituent agostic interactions have been systematically interrogated. The combined data substantiates the adoption of stronger agostic interactions for the Ir^III compared to Rh^III complexes and, with respect to the phosphine ligands, in the order PiBu₃ >PCy

SUBMITTER: Knighton RC 

PROVIDER: S-EPMC5901041 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature