biostudies-literatureChadwick FMEPSRCEngineering and Physical Sciences Research Council3677-81https://www.ebi.ac.uk/biostudies/studies/S-EPMC4797708biostudies-literatureUnknown55(11)The pentane σ-complex [Rh{Cy2 P(CH2 CH2 )PCy2 }(η(2) :η(2) -C5 H12 )][BAr(F) 4 ] is synthesized by a solid/gas single-crystal to single-crystal transformation by addition of H2 to a precursor 1,3-pentadiene complex. Characterization by low temperature single-crystal X-ray diffraction (150 K) and SSNMR spectroscopy (158 K) reveals coordination through two Rh⋅⋅⋅H-C interactions in the 2,4-positions of the linear alkane. Periodic DFT calculations and molecular dynamics on the structure in the solid state provide insight into the experimentally observed Rh⋅⋅⋅H-C interaction, the extended environment in the crystal lattice and a temperature-dependent pentane rearrangement implicated by the SSNMR data.Angewandte Chemie (International ed. in English)A Rhodium-Pentane Sigma-Alkane Complex: Characterization in the Solid State by Experimental and Computational Techniques.PMC4797708EP/M024210/1EP/K035908/1EP/K035681EP/M024210EP/K035908Kramer TRees NHMacgregor SAIannuzzi MChadwick FMWeller ASfalseA Rhodium-Pentane Sigma-Alkane Complex: Characterization in the Solid State by Experimental and Computational Techniques.The pentane σ-complex [Rh{Cy2 P(CH2 CH2 )PCy2 }(η(2) :η(2) -C5 H12 )][BAr(F) 4 ] is synthesized by a solid/gas single-crystal to single-crystal transformation by addition of H2 to a precursor 1,3-pentadiene complex. Characterization by low temperature single-crystal X-ray diffraction (150 K) and SSNMR spectroscopy (158 K) reveals coordination through two Rh⋅⋅⋅H-C interactions in the 2,4-positions of the linear alkane. Periodic DFT calculations and molecular dynamics on the structure in the solid state provide insight into the experimentally observed Rh⋅⋅⋅H-C interaction, the extended environment in the crystal lattice and a temperature-dependent pentane rearrangement implicated by the SSNMR data.2016-01-01T00:00:00Z2016 Mar2025-04-04T22:50:10.025Z2019-03-27T02:11:25ZS-EPMC47977082688033010.1002/anie.201511269