{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Chadwick FM"],"funding":["EPSRC","Engineering and Physical Sciences Research Council"],"pagination":["3677-81"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC4797708"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["55(11)"],"pubmed_abstract":["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."],"journal":["Angewandte Chemie (International ed. in English)"],"pubmed_title":["A Rhodium-Pentane Sigma-Alkane Complex: Characterization in the Solid State by Experimental and Computational Techniques."],"pmcid":["PMC4797708"],"funding_grant_id":["EP/M024210/1","EP/K035908/1","EP/K035681","EP/M024210","EP/K035908"],"pubmed_authors":["Kramer T","Rees NH","Macgregor SA","Iannuzzi M","Chadwick FM","Weller AS"],"additional_accession":[]},"is_claimable":false,"name":"A Rhodium-Pentane Sigma-Alkane Complex: Characterization in the Solid State by Experimental and Computational Techniques.","description":"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.","dates":{"release":"2016-01-01T00:00:00Z","publication":"2016 Mar","modification":"2025-04-04T22:50:10.025Z","creation":"2019-03-27T02:11:25Z"},"accession":"S-EPMC4797708","cross_references":{"pubmed":["26880330"],"doi":["10.1002/anie.201511269"]}}