Structure and bonding in rhodium coordination compounds: a 103 Rh solid-state NMR and relativistic DFT study

Holmes, Sean T.; Schönzart, Jasmin; Philips, Adam B.; Kimball, James J.; Termos, Sara; Altenhof, Adam R.; Xu, Yijue; O'Keefe, Christopher A.; Autschbach, Jochen; Schurko, Robert W.

doi:10.1039/D3SC06026H

Title: Structure and bonding in rhodium coordination compounds: a ¹⁰³ Rh solid-state NMR and relativistic DFT study

Journal Article · 06 February 2024 · Chemical Science

DOI: https://doi.org/10.1039/D3SC06026H · OSTI ID:2280748

^[1]; Schönzart, Jasmin ^[1];

^[2];

^[1]; Termos, Sara ^[1]; Altenhof, Adam R. ^[1];

^[3];

^[4];

^[2];

^[1]

Department of Chemistry & Biochemistry, Florida State University, Tallahassee, FL 32306, USA, National High Magnetic Field Laboratory, Tallahassee, FL 32310, USA
Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260-3000, USA
National High Magnetic Field Laboratory, Tallahassee, FL 32310, USA
Department of Chemistry & Biochemistry, University of Windsor, Windsor, ON, N9B 3P4, Canada

We present the rapid and robust acquisition of ¹⁰³ Rh solid-state NMR spectra for a series of inorganic and organometallic compounds. Relativistic DFT calculations provide relationships between ¹⁰³ Rh chemical shift tensors, structure, and bonding.

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: NONE; SC0022310

OSTI ID:: 2280748

Alternate ID(s):: OSTI ID: 2471878

Journal Information:: Chemical Science, Journal Name: Chemical Science Journal Issue: 6 Vol. 15; ISSN 2041-6520; ISSN CSHCBM

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (131)

The β-Agostic Structure in (C ₅ Me ₅ ) ₂ Sc(CH ₂ CH ₃ ): Solid-State NMR Studies of (C ₅ Me ₅ ) ₂ Sc−R (R=Me, Ph, Et) Culver, Damien B.; Huynh, Winn; Tafazolian, Hosein Angewandte Chemie International Edition, Vol. 57, Issue 30 https://doi.org/10.1002/anie.201805738	journal	July 2018
Alkaline-Earth Metal Carboxylates Characterized by ⁴³ Ca and ⁸⁷ Sr Solid-State NMR: Impact of Metal-Amine Bonding Burgess, Kevin M. N.; Xu, Yang; Leclerc, Matthew C. Inorganic Chemistry, Vol. 53, Issue 1 https://doi.org/10.1021/ic402658d	journal	December 2013
Modified Spin‐Echo Method for Measuring Nuclear Relaxation Times Meiboom, S.; Gill, D. Review of Scientific Instruments, Vol. 29, Issue 8 https://doi.org/10.1063/1.1716296	journal	August 1958
Recent progress in solid-state NMR of spin-½ low-γ nuclei applied to inorganic materials Smith, Mark E. Physical Chemistry Chemical Physics, Vol. 25, Issue 1 https://doi.org/10.1039/D2CP03663K	journal	January 2023
Experimental and First-Principles NMR Analysis of Pt(II) Complexes With O,O′-Dialkyldithiophosphate Ligands Roukala, Juho; Orr, Simon T.; Hanna, John V. The Journal of Physical Chemistry A, Vol. 120, Issue 42 https://doi.org/10.1021/acs.jpca.6b09586	journal	October 2016
NMR spectroscopy up to 35.2 T using a series-connected hybrid magnet Gan, Zhehong; Hung, Ivan; Wang, Xiaoling Journal of Magnetic Resonance, Vol. 284 https://doi.org/10.1016/j.jmr.2017.08.007	journal	November 2017
Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of ²⁰⁷ Pb chemical-shift tensors using the bond-valence method Alkan, Fahri; Dybowski, C. Physical Chemistry Chemical Physics, Vol. 17, Issue 38 https://doi.org/10.1039/C5CP03348A	journal	January 2015
Minimizing Lineshape Distortions in Static Ultra-wideline Nuclear Magnetic Resonance of Half-Integer Spin Quadrupolar Nuclei Koppe, Jonas; Hansen, Michael Ryan The Journal of Physical Chemistry A, Vol. 124, Issue 21 https://doi.org/10.1021/acs.jpca.0c03658	journal	May 2020
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Ultra-wide bore 900MHz high-resolution NMR at the National High Magnetic Field Laboratory Fu, R.; Brey, W. W.; Shetty, K. Journal of Magnetic Resonance, Vol. 177, Issue 1 https://doi.org/10.1016/j.jmr.2005.07.013	journal	November 2005
New frontiers for solid-state NMR across the periodic table: a snapshot of modern techniques and instrumentation Bryce, David L. Dalton Transactions, Vol. 48, Issue 23 https://doi.org/10.1039/C9DT01801H	journal	January 2019
The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite Franchini, Mirko; Philipsen, Pierre Herman Theodoor; Visscher, Lucas Journal of Computational Chemistry, Vol. 34, Issue 21 https://doi.org/10.1002/jcc.23323	journal	May 2013
Modern Rhodium‐Catalyzed Organic Reactions Evans, P. Andrew Wiley-VCH Verlag GmbH & Co. KGaA https://doi.org/10.1002/3527604693	book	January 2005
Limitations to elemental substitution as exemplified by the platinum-group metals Nassar, N. T. Green Chemistry, Vol. 17, Issue 4 https://doi.org/10.1039/C4GC02197E	journal	January 2015
NMR nomenclature: Nuclear spin properties and conventions for chemical shifts (IUPAC recommendations 2001) Harris, Robin K.; Becker, Edwin D.; Cabral De Menezes, Sonia M. Concepts in Magnetic Resonance, Vol. 14, Issue 5 https://doi.org/10.1002/cmr.10035	journal	January 2002
The Structure of Molecular and Surface Platinum Sites Determined by DNP-SENS and Fast MAS ¹⁹⁵ Pt Solid-State NMR Spectroscopy Venkatesh, Amrit; Lund, Alicia; Rochlitz, Lukas Journal of the American Chemical Society, Vol. 142, Issue 44 https://doi.org/10.1021/jacs.0c09101	journal	October 2020
Substituent Effects on ¹⁰³Rh NMR Chemical Shifts and Reactivities. A Density Functional Study Bühl, Michael Organometallics, Vol. 16, Issue 2 https://doi.org/10.1021/om960615y	journal	January 1997
Molecular and Electronic Structure of Isolated Platinum Sites Enabled by the Expedient Measurement of ¹⁹⁵Pt Chemical Shift Anisotropy Venkatesh, Amrit; Gioffrè, Domenico; Atterberry, Benjamin A. Journal of the American Chemical Society, Vol. 144, Issue 30 https://doi.org/10.1021/jacs.2c02300	journal	July 2022
Dynamics of cross relaxation in nuclear magnetic double resonance Demco, D. E.; Tegenfeldt, J.; Waugh, J. S. Physical Review B, Vol. 11, Issue 11 https://doi.org/10.1103/PhysRevB.11.4133	journal	June 1975
Speciation and Structures in Pt Surface Sites Stabilized by N-Heterocyclic Carbene Ligands Revealed by Dynamic Nuclear Polarization Enhanced Indirectly Detected ¹⁹⁵Pt NMR Spectroscopic Signatures and Fingerprint Analysis Wang, Zhuoran; Völker, Laura A.; Robinson, Thomas C. Journal of the American Chemical Society, Vol. 144, Issue 47 https://doi.org/10.1021/jacs.2c08300	journal	November 2022
Optimized Slater-type basis sets for the elements 1-118 Van Lenthe, E.; Baerends, E. J. Journal of Computational Chemistry, Vol. 24, Issue 9 https://doi.org/10.1002/jcc.10255	journal	May 2003
Proton detection of MAS solid-state NMR spectra of half-integer quadrupolar nuclei Venkatesh, Amrit; Hanrahan, Michael P.; Rossini, Aaron J. Solid State Nuclear Magnetic Resonance, Vol. 84 https://doi.org/10.1016/j.ssnmr.2017.03.005	journal	July 2017
Computational Insight into ¹⁰³Rh Chemical Shift–Structure Correlations in Rhodium Bis(phosphine) Complexes Ortuño, Manuel A.; Castro, Ludovic; Bühl, Michael Organometallics, Vol. 32, Issue 21 https://doi.org/10.1021/om400774y	journal	October 2013
Role of Exact Exchange and Relativistic Approximations in Calculating ¹⁹F Magnetic Shielding in Solids Using a Cluster Ansatz Alkan, Fahri; Holmes, Sean T.; Dybowski, Cecil Journal of Chemical Theory and Computation, Vol. 13, Issue 10 https://doi.org/10.1021/acs.jctc.7b00555	journal	September 2017
Relativistic Density Functional NMR Tensors Analyzed with Spin‐free Localized Molecular Orbitals Fernández‐Alarcón, Alberto; Autschbach, Jochen ChemPhysChem, Vol. 24, Issue 1 https://doi.org/10.1002/cphc.202200667	journal	November 2022
Toward chemical accuracy in the computation of NMR shieldings: the PBE0 model Adamo, Carlo; Barone, Vincenzo Chemical Physics Letters, Vol. 298, Issue 1-3 https://doi.org/10.1016/S0009-2614(98)01201-9	journal	December 1998
Comparing, Modeling, and Assigning Chemical-Shift Tensors in the Cartesian, Irreducible Spherical, and Icosahedral Representations Alderman, D. W.; Sherwood, M. H.; Grant, D. M. Journal of Magnetic Resonance, Series A, Vol. 101, Issue 2 https://doi.org/10.1006/jmra.1993.1029	journal	February 1993
A Chelate-Stabilized Ruthenium(σ-pyrrolato) Complex: Resolving Ambiguities in Nuclearity and Coordination Geometry through ¹ H PGSE and ³¹ P Solid-State NMR Studies Foucault, Heather M.; Bryce, David L.; Fogg, Deryn E. Inorganic Chemistry, Vol. 45, Issue 25 https://doi.org/10.1021/ic061021i	journal	November 2006
Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt 5d lone pairs Autschbach, Jochen; Zheng, Shaohui Magnetic Resonance in Chemistry, Vol. 46, Issue S1 https://doi.org/10.1002/mrc.2289	journal	January 2008
Refinement of the crystal structure of acetylacetonatodicarbonylrhodium(I) Huq, Fazlul; Skapski, Andrzej C. Journal of Crystal and Molecular Structure, Vol. 4, Issue 6 https://doi.org/10.1007/BF01220097	journal	November 1974
The crystal and molecular structure of 1,5-cyclooctadieneacetylacetonato-rhodium(I) Tucker, P. A.; Scutcher, W.; Russell, D. R. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 31, Issue 2 https://doi.org/10.1107/S0567740875003317	journal	February 1975
Determination of 31P chemical shielding tensors from NMR studies on single crystals of chlorotris(triphenylphosphine) rhodium(I) Naito, A.; Sastry, D. L.; McDowell, C. A. Chemical Physics Letters, Vol. 115, Issue 1 https://doi.org/10.1016/0009-2614(85)80094-4	journal	March 1985
Application of the Carr−Purcell Meiboom−Gill Pulse Sequence for the Acquisition of Solid-State NMR Spectra of Spin- ¹ / ₂ Nuclei Hung, Ivan; Rossini, Aaron J.; Schurko, Robert W. The Journal of Physical Chemistry A, Vol. 108, Issue 34 https://doi.org/10.1021/jp0401123	journal	August 2004
¹⁰³Rh NMR Chemical Shifts in Organometallic Complexes: A Combined Experimental and Density Functional Study Orian, Laura; Bisello, Annalisa; Santi, Saverio Chemistry – A European Journal, Vol. 10, Issue 16 https://doi.org/10.1002/chem.200305671	journal	August 2004
Interaction Tensors and Local Dynamics in Common Structural Motifs of Nitrogen: A Solid-State ¹⁴ N NMR and DFT Study O’Dell, Luke A.; Schurko, Robert W.; Harris, Kristopher J. Journal of the American Chemical Society, Vol. 133, Issue 3 https://doi.org/10.1021/ja108181y	journal	January 2011
Density Functional Calculations of NMR Chemical Shifts with the Inclusion of Spin−Orbit Coupling in Tungsten and Lead Compounds Rodriguez-Fortea, Antonio; Alemany, Pere; Ziegler, Tom The Journal of Physical Chemistry A, Vol. 103, Issue 41 https://doi.org/10.1021/jp9912004	journal	September 1999
103Rh NMR investigation of the superconductor Rh17S15 Koyama, T.; Kanda, K.; Motoyama, G. Physica C: Superconductivity and its Applications, Vol. 470 https://doi.org/10.1016/j.physc.2009.11.110	journal	December 2010
Sensitivity-Enhanced Quadrupolar-Echo NMR of Half-Integer Quadrupolar Nuclei. Magnitudes and Relative Orientation of Chemical Shielding and Quadrupolar Coupling Tensors Larsen, Flemming H.; Jakobsen, Hans J.; Ellis, Paul D. The Journal of Physical Chemistry A, Vol. 101, Issue 46 https://doi.org/10.1021/jp971547b	journal	November 1997
A Study of Transition-Metal Organometallic Complexes Combining ³⁵ Cl Solid-State NMR Spectroscopy and ³⁵ Cl NQR Spectroscopy and First-Principles DFT Calculations Johnston, Karen E.; O'Keefe, Christopher A.; Gauvin, Régis M. Chemistry - A European Journal, Vol. 19, Issue 37 https://doi.org/10.1002/chem.201301268	journal	August 2013
Pentaamminechlororhodium(III) Dichloride and Pentaamminehydridorhodium(III) Sulfate Osborn, J. A.; Thomas, K.; Wilkinson, G. Inorganic Syntheses https://doi.org/10.1002/9780470132449.ch43	other	January 1972
DNP-Enhanced Ultrawideline Solid-State NMR Spectroscopy: Studies of Platinum in Metal–Organic Frameworks Kobayashi, Takeshi; Perras, Frédéric A.; Goh, Tian Wei The Journal of Physical Chemistry Letters, Vol. 7, Issue 13 https://doi.org/10.1021/acs.jpclett.6b00860	journal	June 2016
Anisotropic ¹¹B and ¹³C NMR Interaction Tensors in Decamethylcyclopentadienyl Boron Complexes Schurko, Robert W.; Hung, Ivan; Schauff, Siri The Journal of Physical Chemistry A, Vol. 106, Issue 43 https://doi.org/10.1021/jp020800r	journal	September 2002
Ultra-Wideline Solid-State NMR Spectroscopy Schurko, Robert W. Accounts of Chemical Research, Vol. 46, Issue 9 https://doi.org/10.1021/ar400045t	journal	June 2013
Rapid Acquisition of ¹⁴ N Solid-State NMR Spectra with Broadband Cross Polarization Harris, Kristopher J.; Veinberg, Stanislav L.; Mireault, Christopher R. Chemistry - A European Journal, Vol. 19, Issue 48 https://doi.org/10.1002/chem.201301862	journal	October 2013
Enhancing the Sensitivity of Solid-State NMR Experiments with Very Low Gyromagnetic Ratio Nuclei with Fast Magic Angle Spinning and Proton Detection Venkatesh, Amrit; Ryan, Matthew J.; Biswas, Abhranil The Journal of Physical Chemistry A, Vol. 122, Issue 25 https://doi.org/10.1021/acs.jpca.8b05107	journal	June 2018
Spin–orbit effects on the ¹¹⁹ Sn magnetic-shielding tensor in solids: a ZORA/DFT investigation Alkan, Fahri; Holmes, Sean T.; Iuliucci, Robbie J. Physical Chemistry Chemical Physics, Vol. 18, Issue 28 https://doi.org/10.1039/C6CP03807G	journal	January 2016
Using low-E resonators to reduce RF heating in biological samples for static solid-state NMR up to 900MHz Gor’kov, Peter L.; Chekmenev, Eduard Y.; Li, Conggang Journal of Magnetic Resonance, Vol. 185, Issue 1 https://doi.org/10.1016/j.jmr.2006.11.008	journal	March 2007
Natural abundance solid-state 67Zn NMR characterization of microporous zinc phosphites and zinc phosphates at ultrahigh magnetic field Sutrisno, Andre; Liu, Li; Xu, Jun Physical Chemistry Chemical Physics, Vol. 13, Issue 37 https://doi.org/10.1039/c1cp20947g	journal	January 2011
All-electron magnetic response with pseudopotentials: NMR chemical shifts Pickard, Chris J.; Mauri, Francesco Physical Review B, Vol. 63, Issue 24 https://doi.org/10.1103/PhysRevB.63.245101	journal	May 2001
Proton‐enhanced NMR of dilute spins in solids Pines, A.; Gibby, M. G.; Waugh, J. S. The Journal of Chemical Physics, Vol. 59, Issue 2 https://doi.org/10.1063/1.1680061	journal	July 1973
X-ray Structures and DFT Calculations on Rhodium−Olefin Complexes: Comments on the ¹⁰³ Rh NMR Shift−Stability Correlation Bühl, Michael; Håkansson, Mikael; Mahmoudkhani, Amir H. Organometallics, Vol. 19, Issue 26 https://doi.org/10.1021/om000419y	journal	December 2000
¹⁰³Rh Chemical Shifts in Complexes Bearing Chelating Bidentate Phosphine Ligands Leitner, Walter; Bühl, Michael; Fornika, Roland Organometallics, Vol. 18, Issue 7 https://doi.org/10.1021/om980980k	journal	March 1999
Density functional computations of transition metal NMR chemical shifts: dramatic effects of Hartree-Fock exchange Bühl, Michael Chemical Physics Letters, Vol. 267, Issue 3-4 https://doi.org/10.1016/S0009-2614(97)00095-X	journal	March 1997
Hybrid density functional calculations of nuclear magnetic shieldings using Slater-type orbitals and the zeroth-order regular approximation Krykunov, Mykhaylo; Ziegler, Tom; Lenthe, Erik van International Journal of Quantum Chemistry, Vol. 109, Issue 8 https://doi.org/10.1002/qua.21985	journal	January 2009
QCPMG using adiabatic pulses for faster acquisition of ultra-wideline NMR spectra O’Dell, Luke A.; Schurko, Robert W. Chemical Physics Letters, Vol. 464, Issue 1-3 https://doi.org/10.1016/j.cplett.2008.08.095	journal	October 2008
Relativistic regular two‐component Hamiltonians Lenthe, E. van; Baerends, E. J.; Snijders, J. G. The Journal of Chemical Physics, Vol. 99, Issue 6 https://doi.org/10.1063/1.466059	journal	September 1993
A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations Holmes, Sean T.; Schurko, Robert W. Journal of Chemical Theory and Computation, Vol. 15, Issue 3 https://doi.org/10.1021/acs.jctc.8b01296	journal	February 2019
A General Strategy for the NMR Observation of Half-Integer Quadrupolar Nuclei in Dilute Environments Lipton, Andrew S.; Sears, Jesse A.; Ellis, Paul D. Journal of Magnetic Resonance, Vol. 151, Issue 1 https://doi.org/10.1006/jmre.2001.2353	journal	July 2001
Application of Solid-State ³⁵ Cl NMR to the Structural Characterization of Hydrochloride Pharmaceuticals and their Polymorphs Hamaed, Hiyam; Pawlowski, Jenna M.; Cooper, Benjamin F. T. Journal of the American Chemical Society, Vol. 130, Issue 33 https://doi.org/10.1021/ja802486q	journal	August 2008
Cross-polarisation to low-γ nuclei: the first 183W spectra Merwin, L. H.; Sebald, A. Solid State Nuclear Magnetic Resonance, Vol. 1, Issue 1 https://doi.org/10.1016/0926-2040(92)90009-X	journal	February 1992
Solid-State ¹³⁷ Ba NMR Spectroscopy: An Experimental and Theoretical Investigation of ¹³⁷ Ba Electric Field Gradient Tensors and Their Relation to Structure and Symmetry Hamaed, Hiyam; Ye, Eric; Udachin, Konstantin The Journal of Physical Chemistry B, Vol. 114, Issue 18 https://doi.org/10.1021/jp102026m	journal	April 2010
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/PhysRevB.41.7892	journal	April 1990
Spin-orbit effects on the 125Te magnetic-shielding tensor: A cluster-based ZORA/DFT investigation Alkan, Fahri; Dybowski, Cecil Solid State Nuclear Magnetic Resonance, Vol. 95 https://doi.org/10.1016/j.ssnmr.2018.08.005	journal	November 2018
On the use of frequency-swept pulses and pulses designed with optimal control theory for the acquisition of ultra-wideline NMR spectra Altenhof, Adam R.; Lindquist, Austin W.; Foster, Lucas D. D. Journal of Magnetic Resonance, Vol. 309 https://doi.org/10.1016/j.jmr.2019.106612	journal	December 2019
Synthesis and Crystal Chemistry of Octahedral Rhodium(III) Chloroamines Yusenko, Kirill V.; Sukhikh, Aleksandr S.; Kraus, Werner Molecules, Vol. 25, Issue 4 https://doi.org/10.3390/molecules25040768	journal	February 2020
Broadband adiabatic inversion experiments for the measurement of longitudinal relaxation time constants Altenhof, Adam R.; Jaroszewicz, Michael J.; Harris, Kristopher J. The Journal of Chemical Physics, Vol. 154, Issue 3 https://doi.org/10.1063/5.0039017	journal	January 2021
Anisotropic NMR Interaction Tensors in the Decamethylaluminocenium Cation Schurko, Robert W.; Hung, Ivan; Macdonald, Charles L. B. Journal of the American Chemical Society, Vol. 124, Issue 44 https://doi.org/10.1021/ja020394p	journal	November 2002
Distortions in coordinated cyclopentadienyl rings: crystal, molecular, and electronic structural analysis of (.eta.5-pentamethylcyclopentadienyl)dicarbonylrhodium Lichtenberger, Dennis L.; Blevins, Charles H.; Ortega, Richard B. Organometallics, Vol. 3, Issue 11 https://doi.org/10.1021/om00089a003	journal	November 1984
Platinum Group Metals: Alloying, Properties, and Applications ElGuindy, M. Encyclopedia of Materials: Science and Technology https://doi.org/10.1016/B0-08-043152-6/01260-2	book	January 2001
Practical Aspects of Recording Ultra-Wideline NMR Patterns under Magic-Angle Spinning Conditions Altenhof, Adam R.; Jaroszewicz, Michael J.; Lindquist, Austin W. The Journal of Physical Chemistry C, Vol. 124, Issue 27 https://doi.org/10.1021/acs.jpcc.0c04510	journal	June 2020
An Investigation of Chlorine Ligands in Transition-Metal Complexes via ³⁵ Cl Solid-State NMR and Density Functional Theory Calculations O’Keefe, Christopher A.; Johnston, Karen E.; Sutter, Kiplangat Inorganic Chemistry, Vol. 53, Issue 18 https://doi.org/10.1021/ic501004u	journal	August 2014
A multicenter numerical integration scheme for polyatomic molecules Becke, A. D. The Journal of Chemical Physics, Vol. 88, Issue 4 https://doi.org/10.1063/1.454033	journal	February 1988
Broadband Cross-Polarization to Half-Integer Quadrupolar Nuclei: Wideline Static NMR Spectroscopy Kimball, James J.; Altenhof, Adam R.; Jaroszewicz, Michael J. The Journal of Physical Chemistry A, Vol. 127, Issue 45 https://doi.org/10.1021/acs.jpca.3c05447	journal	November 2023
Relativistic total energy using regular approximations van Lenthe, E.; Baerends, E. J.; Snijders, J. G. The Journal of Chemical Physics, Vol. 101, Issue 11 https://doi.org/10.1063/1.467943	journal	December 1994
Observation of Solid-State ¹⁰³ Rh NMR by Cross-Polarization Phillips, Brian L.; Houston, Jacqueline R.; Feng, Jian Journal of the American Chemical Society, Vol. 128, Issue 12 https://doi.org/10.1021/ja057347s	journal	March 2006
Unravelling the Structure of Magnus’ Pink Salt Lucier, Bryan E. G.; Johnston, Karen E.; Xu, Wenqian Journal of the American Chemical Society, Vol. 136, Issue 4 https://doi.org/10.1021/ja4076277	journal	January 2014
Four‐component relativistic calculations of NMR shielding constants of the transition metal complexes. Part 1: Pentaammines of cobalt, rhodium, and iridium Samultsev, Dmitry O.; Semenov, Valentin A.; Krivdin, Leonid B. Magnetic Resonance in Chemistry, Vol. 60, Issue 4 https://doi.org/10.1002/mrc.5245	journal	January 2022
Strong metal–metal Pauli repulsion leads to repulsive metallophilicity in closed-shell d ⁸ and d ¹⁰ organometallic complexes Wan, Qingyun; Yang, Jun; To, Wai-Pong Proceedings of the National Academy of Sciences, Vol. 118, Issue 1 https://doi.org/10.1073/pnas.2019265118	journal	December 2020
Acquisition of ultra-wideline NMR spectra from quadrupolar nuclei by frequency stepped WURST–QCPMG O’Dell, Luke A.; Rossini, Aaron J.; Schurko, Robert W. Chemical Physics Letters, Vol. 468, Issue 4-6 https://doi.org/10.1016/j.cplett.2008.12.044	journal	January 2009
Broadband adiabatic inversion pulses for cross polarization in wideline solid-state NMR spectroscopy Harris, Kristopher J.; Lupulescu, Adonis; Lucier, Bryan E. G. Journal of Magnetic Resonance, Vol. 224 https://doi.org/10.1016/j.jmr.2012.08.015	journal	November 2012
Chemical Shift Tensors of Cimetidine Form A Modeled with Density Functional Theory Calculations: Implications for NMR Crystallography Holmes, Sean T.; Engl, Olivia G.; Srnec, Matthew N. The Journal of Physical Chemistry A, Vol. 124, Issue 16 https://doi.org/10.1021/acs.jpca.0c00421	journal	April 2020
A standard for silver CP/MAS experiments Penner, Glenn H.; Li, Wenli Solid State Nuclear Magnetic Resonance, Vol. 23, Issue 3 https://doi.org/10.1016/S0926-2040(03)00010-9	journal	May 2003
New methods for the acquisition of ultra-wideline solid-state NMR spectra of spin-1/2 nuclides MacGregor, Alan W.; O’Dell, Luke A.; Schurko, Robert W. Journal of Magnetic Resonance, Vol. 208, Issue 1 https://doi.org/10.1016/j.jmr.2010.10.011	journal	January 2011
QCPMG-MAS NMR of Half-Integer Quadrupolar Nuclei Larsen, Flemming H.; Jakobsen, Hans J.; Ellis, Paul D. Journal of Magnetic Resonance, Vol. 131, Issue 1 https://doi.org/10.1006/jmre.1997.1341	journal	March 1998
First principles methods using CASTEP Clark, Stewart J.; Segall, Matthew D.; Pickard, Chris J. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 5/6 https://doi.org/10.1524/zkri.220.5.567.65075	journal	January 2005
Electron Correlations in Superconductor Rh₁₇S₁₅ Studied by ¹⁰³Rh NMR and Specific Heat Measurements Koyama, Takehide; Kanda, Keiji; Motoyama, Gaku Journal of the Physical Society of Japan, Vol. 79, Issue 11 https://doi.org/10.1143/JPSJ.79.114723	journal	November 2010
Rhodium(II)‐Catalyzed Cross‐Coupling of Diazo Compounds Hansen, Jørn H.; Parr, Brendan T.; Pelphrey, Philip Angewandte Chemie International Edition, Vol. 50, Issue 11 https://doi.org/10.1002/anie.201004923	journal	February 2011
³¹P and ¹⁹⁵Pt solid-state NMR and DFT studies on platinum(i) and platinum(ii) complexes Todisco, Stefano; Saielli, Giacomo; Gallo, Vito Dalton Transactions, Vol. 47, Issue 27 https://doi.org/10.1039/C8DT01561A	journal	January 2018
Dative bond Kaiser, Jan; Chalk, Stuart The IUPAC Compendium of Chemical Terminology https://doi.org/10.1351/goldbook.D01523	book	February 2014
Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals Autschbach, Jochen The Journal of Chemical Physics, Vol. 128, Issue 16 https://doi.org/10.1063/1.2905235	journal	April 2008
Accurate and Efficient Method for Many-Body van der Waals Interactions Tkatchenko, Alexandre; DiStasio, Robert A.; Car, Roberto Physical Review Letters, Vol. 108, Issue 23 https://doi.org/10.1103/PhysRevLett.108.236402	journal	June 2012
Optimized Adiabatic Pulses for Wideband Spin Inversion Kupce, Ēriks; Freeman, Ray Journal of Magnetic Resonance, Series A, Vol. 118, Issue 2 https://doi.org/10.1006/jmra.1996.0042	journal	February 1996
Platinum group metals (PGM); occurrence, use and recent trends in their determination Rao, C. R. M.; Reddi, G. S. TrAC Trends in Analytical Chemistry, Vol. 19, Issue 9 https://doi.org/10.1016/S0165-9936(00)00031-5	journal	September 2000
Criticality of metals and metalloids Graedel, T. E.; Harper, E. M.; Nassar, N. T. Proceedings of the National Academy of Sciences, Vol. 112, Issue 14 https://doi.org/10.1073/pnas.1500415112	journal	March 2015
Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of ¹⁹⁹ Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations Alkan, Fahri; Dybowski, C. Phys. Chem. Chem. Phys., Vol. 16, Issue 27 https://doi.org/10.1039/C4CP01682C	journal	January 2014
The role of the exchange-correlation response kernel and scaling corrections in relativistic density functional nuclear magnetic shielding calculations with the zeroth-order regular approximation Autschbach, Jochen Molecular Physics, Vol. 111, Issue 16-17 https://doi.org/10.1080/00268976.2013.796415	journal	September 2013
Relativistic regular two-component Hamiltonians van Lenthe, E.; van Leeuwen, R.; Baerends, E. J. International Journal of Quantum Chemistry, Vol. 57, Issue 3 https://doi.org/10.1002/(SICI)1097-461X(1996)57:3<281::AID-QUA2>3.0.CO;2-U	journal	February 1996
Crystal structure of di-μ-chloro-bis(η⁴-norbornadienerhodium), (C₇H₈Rh)₂Cl₂ Zeitschrift für Kristallographie - Crystalline Materials, Vol. 211, Issue 1 https://doi.org/10.1524/zkri.1996.211.1.64	journal	January 1996
Steric and Electronic Effects on the103Rh NMR Chemical Shifts of RhI(cyclooctadiene) Compounds Bearing N-Donor Ligands Donkervoort, Johannes G.; Bühl, Michael; Ernsting, Jan Meine European Journal of Inorganic Chemistry, Vol. 1999, Issue 1 https://doi.org/10.1002/(SICI)1099-0682(199901)1999:1<27::AID-EJIC27>3.0.CO;2-4	journal	January 1999
Density functional investigation of intermolecular effects on ¹³ C NMR chemical-shielding tensors modeled with molecular clusters Holmes, Sean T.; Iuliucci, Robbie J.; Mueller, Karl T. The Journal of Chemical Physics, Vol. 141, Issue 16 https://doi.org/10.1063/1.4900158	journal	October 2014
Molecular and crystal structures of halopentaamminerhodium-(III) complexes, [Rh(NH3)5Cl]Cl2 and [Rh(NH3)5Br]Br2 Evans, Robert S.; Hopcus, Ernest A.; Bordner, Jon Journal of Crystal and Molecular Structure, Vol. 3, Issue 4 https://doi.org/10.1007/BF01236644	journal	July 1973
Rhodium Catalysis in Organic Synthesis Tanaka, Ken Wiley https://doi.org/10.1002/9783527811908	book	January 2019
Triple Resonance Experiments for the Rapid Detection of ¹⁰³Rh NMR Shifts: A Combined Experimental and Theoretical Study into Dirhodium and Bismuth–Rhodium Paddlewheel Complexes Caló, Fabio P.; Bistoni, Giovanni; Auer, Alexander A. Journal of the American Chemical Society, Vol. 143, Issue 32 https://doi.org/10.1021/jacs.1c06414	journal	August 2021
Solid-state NMR Spectroscopy in Organometallic Chemistry Wasylishen, R. E.; Bernard, G. M. Comprehensive Organometallic Chemistry III https://doi.org/10.1016/B0-08-045047-4/00019-4	book	April 2007
Understanding chemical shielding tensors using group theory, MO analysis, and modern density-functional theory Widdifield, Cory M.; Schurko, Robert W. Concepts in Magnetic Resonance Part A, Vol. 34A, Issue 2 https://doi.org/10.1002/cmr.a.20136	journal	March 2009
Relaxation of Crystals with the Quasi-Newton Method Pfrommer, Bernd G.; Côté, Michel; Louie, Steven G. Journal of Computational Physics, Vol. 131, Issue 1 https://doi.org/10.1006/jcph.1996.5612	journal	February 1997
On the distinction between scalar and spin–orbit relativistic effects Visscher, Lucas; van Lenthe, Erik Chemical Physics Letters, Vol. 306, Issue 5-6 https://doi.org/10.1016/S0009-2614(99)00458-3	journal	June 1999
Implementation of a Hybrid DFT Method for Calculating NMR Shieldings Using Slater-Type Orbitals with Spin−Orbital Coupling Included. Applications to ¹⁸⁷Os, ¹⁹⁵Pt, and ¹³C in Heavy-Metal Complexes Krykunov, Mykhaylo; Ziegler, Tom; van Lenthe, Erik The Journal of Physical Chemistry A, Vol. 113, Issue 43 https://doi.org/10.1021/jp901991s	journal	September 2009
Recent progress in solid‐state nuclear magnetic resonance of half‐integer spin low‐γ quadrupolar nuclei applied to inorganic materials Smith, Mark E. Magnetic Resonance in Chemistry, Vol. 59, Issue 9-10 https://doi.org/10.1002/mrc.5116	journal	December 2020
Platinum-group elements: So many excellent properties Zientek, Michael L.; Loferski, Patricia J. U.S. Geological Survey (USGS) https://doi.org/10.3133/fs20143064	report	January 2014
Methods of avoiding the effects of acoustic ringing in pulsed fourier transform nuclear magnetic resonance spectroscopy Gerothanassis, I. P. Progress in Nuclear Magnetic Resonance Spectroscopy, Vol. 19, Issue 3 https://doi.org/10.1016/0079-6565(87)80005-5	journal	January 1987
Application of Multiple-Pulse Experiments to Characterize Broad NMR Chemical-Shift Powder Patterns from Spin-¹/₂ Nuclei in the Solid State Siegel, Renée; Nakashima, Thomas T.; Wasylishen, Roderick E. The Journal of Physical Chemistry B, Vol. 108, Issue 7 https://doi.org/10.1021/jp031048c	journal	January 2004
Effects of Diffusion on Free Precession in Nuclear Magnetic Resonance Experiments Carr, H. Y.; Purcell, E. M. Physical Review, Vol. 94, Issue 3 https://doi.org/10.1103/PhysRev.94.630	journal	May 1954
Probing Isotope Shifts in ¹⁰³Rh and ¹⁹⁵Pt NMR Spectra with Density Functional Theory Davis, John C.; Bühl, Michael; Koch, Klaus R. The Journal of Physical Chemistry A, Vol. 117, Issue 33 https://doi.org/10.1021/jp405453c	journal	August 2013
Effect of Co-Ordination Chemistry and Oxidation State on the ²⁰⁷ Pb Magnetic-Shielding Tensor: A DFT/ZORA Investigation Alkan, Fahri; Dybowski, C. The Journal of Physical Chemistry A, Vol. 120, Issue 1 https://doi.org/10.1021/acs.jpca.5b10991	journal	December 2015
High-Field Solid-State ⁶⁷ Zn NMR Spectroscopy of Several Zinc−Amino Acid Complexes Mroué, Kamal H.; Power, William P. The Journal of Physical Chemistry A, Vol. 114, Issue 1 https://doi.org/10.1021/jp908325n	journal	January 2010
Critical Analysis of Cluster Models and Exchange-Correlation Functionals for Calculating Magnetic Shielding in Molecular Solids Holmes, Sean T.; Iuliucci, Robbie J.; Mueller, Karl T. Journal of Chemical Theory and Computation, Vol. 11, Issue 11 https://doi.org/10.1021/acs.jctc.5b00752	journal	October 2015
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
⁸⁷ Sr Solid-State NMR as a Structurally Sensitive Tool for the Investigation of Materials: Antiosteoporotic Pharmaceuticals and Bioactive Glasses Bonhomme, Christian; Gervais, Christel; Folliet, Nicolas Journal of the American Chemical Society, Vol. 134, Issue 30 https://doi.org/10.1021/ja303505g	journal	July 2012
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Tris(2,4-pentanedionato)rhodium(III) Morrow, J. C.; Parker, E. B. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 29, Issue 5 https://doi.org/10.1107/S0567740873004036	journal	May 1973
The 103Rh NMR spectroscopy and relaxometry of the rhodium formate paddlewheel complex Harbor-Collins, Harry; Sabba, Mohamed; Moustafa, Gamal The Journal of Chemical Physics, Vol. 159, Issue 10 https://doi.org/10.1063/5.0165830	journal	September 2023
Construction of the Foldy–Wouthuysen transformation and solution of the Dirac equation using large components only van Lenthe, E.; Baerends, E. J.; Snijders, J. G. The Journal of Chemical Physics, Vol. 105, Issue 6 https://doi.org/10.1063/1.472104	journal	August 1996
ssNake: A cross-platform open-source NMR data processing and fitting application van Meerten, S. G. J.; Franssen, W. M. J.; Kentgens, A. P. M. Journal of Magnetic Resonance, Vol. 301 https://doi.org/10.1016/j.jmr.2019.02.006	journal	April 2019
Fast Acquisition of Proton‐Detected HETCOR Solid‐State NMR Spectra of Quadrupolar Nuclei and Rapid Measurement of NH Bond Lengths by Frequency Selective HMQC and RESPDOR Pulse Sequences Wijesekara, Anuradha V.; Venkatesh, Amrit; Lampkin, Bryan J. Chemistry – A European Journal, Vol. 26, Issue 35 https://doi.org/10.1002/chem.202000390	journal	May 2020
Multinuclear Solid-State NMR and DFT Studies on Phosphanido-Bridged Diplatinum Complexes Mastrorilli, Piero; Todisco, Stefano; Bagno, Alessandro Inorganic Chemistry, Vol. 54, Issue 12 https://doi.org/10.1021/acs.inorgchem.5b00627	journal	May 2015
Rhodium Catalysis Claver, Carmen Topics in Organometallic Chemistry https://doi.org/10.1007/978-3-319-66665-5	book	December 2017
High‐Resolution Metal NMR Spectroscopy of Organometallic Compounds [New Analytical Methods (30)] Benn, Reinhard; Rufińska, Anna Angewandte Chemie International Edition in English, Vol. 25, Issue 10 https://doi.org/10.1002/anie.198608611	journal	October 1986
A low-E magic angle spinning probe for biological solid state NMR at 750MHz McNeill, Seth A.; Gor’kov, Peter L.; Shetty, Kiran Journal of Magnetic Resonance, Vol. 197, Issue 2 https://doi.org/10.1016/j.jmr.2008.12.008	journal	April 2009
Sensitivity Enhancement by Progressive Saturation of the Proton Reservoir: A Solid-State NMR Analogue of Chemical Exchange Saturation Transfer Jaroszewicz, Michael J.; Altenhof, Adam R.; Schurko, Robert W. Journal of the American Chemical Society, Vol. 143, Issue 47 https://doi.org/10.1021/jacs.1c08277	journal	November 2021
Multinuclear solid-state NMR of square-planar platinum complexes — Cisplatin and related systems Lucier, Bryan E. G.; Reidel, Alex R.; Schurko, Robert W. Canadian Journal of Chemistry, Vol. 89, Issue 7 https://doi.org/10.1139/v11-033	journal	July 2011

Similar Records

Estimation of the Rh-Rh bond dissociation energy in the (octaethylporphyrinato)rhodium(II) dimer by /sup 1/H NMR line broadening

Journal Article · 1988 · Inorg. Chem.; (United States) · OSTI ID:5833918

Wayland, B B; Coffin, V L; Farnos, M D

An Investigation of Lanthanum Coordination Compounds by Using Solid- State 139La NMR Spectroscopy and Relativistic Density Functional Theory

Journal Article · 2005 · Chemistry - a European Journal · OSTI ID:889082

Willans, Mathew J; Feindel, Kirk W; Ooms, Kristopher J; +1 more

A Mo-95 and C-13 Solid-state NMR and Relativistic DFT Investigation of Mesitylenetricarbonylmolybdenum(0) -a Typical Transition Metal Piano-stool Complex

Journal Article · 2002 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:15010714

Bryce, David L; Wasylishen, Roderick E

Title: Structure and bonding in rhodium coordination compounds: a 103 Rh solid-state NMR and relativistic DFT study

Citation Formats

References (131)

Similar Records

Related Subjects

Title: Structure and bonding in rhodium coordination compounds: a ¹⁰³ Rh solid-state NMR and relativistic DFT study