Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules

Martin, Bob; Autschbach, Jochen

doi:10.1063/1.4906318

Title: Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules

Journal Article · Sat Feb 07 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4906318· OSTI ID:1228528

^[1]; Autschbach, Jochen ^[1]

Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, USA

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-09ER16066

OSTI ID:: 1228528

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Vol. 142 Journal Issue: 5; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 61 works

Citation information provided by
Web of Science

References (59)

Magnetic Properties of Ni ²⁺ (aq) from First Principles Mareš, Jiří; Liimatainen, Helmi; Pennanen, Teemu O. Journal of Chemical Theory and Computation, Vol. 7, Issue 10 https://doi.org/10.1021/ct200336c	journal	August 2011
Coordination Complexes of Decamethylytterbocene with 4,4‘-Disubstituted Bipyridines: An Experimental Study of Spin Coupling in Lanthanide Complexes Walter, Marc D.; Berg, David J.; Andersen, Richard A. Organometallics, Vol. 25, Issue 13 https://doi.org/10.1021/om051051d	journal	June 2006
Curie-type paramagnetic NMR relaxation in the aqueous solution of Ni( ii ) Mareš, Jiří; Hanni, Matti; Lantto, Perttu Phys. Chem. Chem. Phys., Vol. 16, Issue 15 https://doi.org/10.1039/c3cp55522d	journal	January 2014
Nuclear magnetic resonance shifts in solution due to lanthanide ions Bleaney, B. Journal of Magnetic Resonance (1969), Vol. 8, Issue 1 https://doi.org/10.1016/0022-2364(72)90027-3	journal	September 1972
Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts Aquino, Fredy; Pritchard, Ben; Autschbach, Jochen Journal of Chemical Theory and Computation, Vol. 8, Issue 2 https://doi.org/10.1021/ct2008507	journal	January 2012
NMR Determination of Crystal Field Parameters and Electron-Spin Correlation Times for the LnDOTP5−Complexes Ren, Jimin; Sherry, A. Dean Journal of Magnetic Resonance, Series B, Vol. 111, Issue 2 https://doi.org/10.1006/jmrb.1996.0078	journal	May 1996
Isotropic NMR shifts in transition metal complexes: The calculation of the fermi contact and pseudocontact terms Kurland, Robert J.; McGarvey, Bruce R. Journal of Magnetic Resonance (1969), Vol. 2, Issue 3 https://doi.org/10.1016/0022-2364(70)90100-9	journal	May 1970
Double perturbation theory: a powerful tool in computational coordination chemistry Autschbach, J. Coordination Chemistry Reviews, Vol. 238-239 https://doi.org/10.1016/S0010-8545(02)00287-4	journal	March 2003
NMR Chemical Shift in an Electronic State with Arbitrary Degeneracy Van den Heuvel, Willem; Soncini, Alessandro Physical Review Letters, Vol. 109, Issue 7 https://doi.org/10.1103/PhysRevLett.109.073001	journal	August 2012
Magnetic susceptibility in paramagnetic NMR Bertini, I.; Luchinat, C.; Parigi, G. Progress in Nuclear Magnetic Resonance Spectroscopy, Vol. 40, Issue 3 https://doi.org/10.1016/S0079-6565(02)00002-X	journal	April 2002
A justification for using NMR model-free methods when investigating the solution structures of rhombic paramagnetic lanthanide complexes Terazzi, Emmanuel; Rivera, Jean-Pierre; Ouali, Nadjet Magnetic Resonance in Chemistry, Vol. 44, Issue 5 https://doi.org/10.1002/mrc.1790	journal	May 2006
On the theory of pseudocontact N.M.R. shifts due to lanthanide complexes Golding, R. M.; Pyykkö, P. Molecular Physics, Vol. 26, Issue 6 https://doi.org/10.1080/00268977300102561	journal	December 1973
Introduction to Relativistic Quantum Chemistry Dyall, Kenneth G.; Faegri, Knut https://doi.org/10.1093/oso/9780195140866.001.0001		January 2007
Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes Autschbach, Jochen Challenges and Advances in Computational Chemistry and Physics https://doi.org/10.1007/978-1-4020-9975-5_12	book	January 2010
Electron delocalization in paramagnetic metallocenes. I. Nuclear magnetic resonance contact shifts Rettig, Michael F.; Drago, Russell S. Journal of the American Chemical Society, Vol. 91, Issue 6 https://doi.org/10.1021/ja01034a017	journal	March 1969
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations Helgaker, Trygve; Coriani, Sonia; Jørgensen, Poul Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr2002239	journal	December 2011
NMR spectroscopy of paramagnetic complexes. Part 36—2/1H NMR of paramagnetic metallocenes: Primary and secondary isotope effects and signal narrowing Hebendanz, Nikolaus; Köhler, Frank H.; Scherbaum, Franz Magnetic Resonance in Chemistry, Vol. 27, Issue 8 https://doi.org/10.1002/mrc.1260270814	journal	August 1989
Magnetic anisotropy from density functional calculations. Comparison of different approaches: Mn12O12 acetate as a test case van Wüllen, Christoph The Journal of Chemical Physics, Vol. 130, Issue 19 https://doi.org/10.1063/1.3134430	journal	May 2009
Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin–Orbit Coupling Verma, Prakash; Autschbach, Jochen Journal of Chemical Theory and Computation, Vol. 9, Issue 4 https://doi.org/10.1021/ct301114z	journal	March 2013
Relativistic calculations of magnetic resonance parameters: background and some recent developments Autschbach, Jochen Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011 https://doi.org/10.1098/rsta.2012.0489	journal	March 2014
Isostructural Series of Nine-Coordinate Chiral Lanthanide Complexes Based on Triazacyclononane Walton, James W.; Carr, Rachel; Evans, Nicholas H. Inorganic Chemistry, Vol. 51, Issue 15 https://doi.org/10.1021/ic300147p	journal	July 2012
Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth The Journal of Physical Chemistry A, Vol. 117, Issue 51 https://doi.org/10.1021/jp408389h	journal	December 2013
Naphthyridine Cyclopentadienyl Chromium Complexes as Single-Site Catalysts for the Formation of Ultrahigh Molecular Weight Polyethylene Sieb, David; Baker, Robert W.; Wadepohl, Hubert Organometallics, Vol. 31, Issue 21 https://doi.org/10.1021/om300582j	journal	October 2012
Combining NMR spectroscopy and quantum chemistry as tools to quantify spin density distributions in molecular magnetic compounds Kaupp, Martin; Köhler, Frank H. Coordination Chemistry Reviews, Vol. 253, Issue 19-20 https://doi.org/10.1016/j.ccr.2008.12.020	journal	October 2009
Paramagnetism of Aqueous Actinide Cations. Part I: Perchloric Acid Media Wall, Thomas F.; Jan, Steve; Autillo, Matthieu Inorganic Chemistry, Vol. 53, Issue 5 https://doi.org/10.1021/ic402371x	journal	February 2014
Zero-field splitting in the triplet ground state of nickelocene Prins, R.; van Voorst, J. D. W.; Schinkel, C. J. Chemical Physics Letters, Vol. 1, Issue 2 https://doi.org/10.1016/0009-2614(67)80067-8	journal	March 1967
Relativistic Effects in Chemistry: More Common Than You Thought Pyykkö, Pekka Annual Review of Physical Chemistry, Vol. 63, Issue 1 https://doi.org/10.1146/annurev-physchem-032511-143755	journal	May 2012
Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory Neese, Frank The Journal of Chemical Physics, Vol. 127, Issue 16 https://doi.org/10.1063/1.2772857	journal	October 2007
Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory Autschbach, Jochen; Patchkovskii, Serguei; Pritchard, Ben Journal of Chemical Theory and Computation, Vol. 7, Issue 7 https://doi.org/10.1021/ct200143w	journal	June 2011
Combined NMR Analysis of Huge Residual Dipolar Couplings and Pseudocontact Shifts in Terbium(III)-Phthalocyaninato Single Molecule Magnets Damjanovic, Marko; Katoh, Keiichi; Yamashita, Masahiro Journal of the American Chemical Society, Vol. 135, Issue 38 https://doi.org/10.1021/ja4069485	journal	September 2013
Nuclear Magnetic Resonance Chemical Shift in an Arbitrary Electronic Spin State Pennanen, Teemu O.; Vaara, Juha Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.133002	journal	April 2008
Lanthanide induced shifts and relaxation rate enhancements Peters, J. A.; Huskens, J.; Raber, D. J. Progress in Nuclear Magnetic Resonance Spectroscopy, Vol. 28, Issue 3-4 https://doi.org/10.1016/0079-6565(95)01026-2	journal	April 1996
Analysis of multinuclear lanthanide-induced shifts. 1. Investigations of some approximations in the procedure for separation of diamagnetic, contact, and pseudocontact shifts Peters, Joop A.; Nieuwenhuizen, Maarten S.; Raber, Douglas J. Journal of Magnetic Resonance (1969), Vol. 65, Issue 3 https://doi.org/10.1016/0022-2364(85)90128-3	journal	December 1985
Spectroscopic and Theoretical Study of Endohedral Dimetallofullerene Having a Non-IPR Fullerene Cage: Ce ₂ @C ₇₂ Yamada, Michio; Wakahara, Takatsugu; Tsuchiya, Takahiro The Journal of Physical Chemistry A, Vol. 112, Issue 33 https://doi.org/10.1021/jp804260d	journal	August 2008
A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes Munzarová, Markéta; Kaupp, Martin The Journal of Physical Chemistry A, Vol. 103, Issue 48 https://doi.org/10.1021/jp992303p	journal	December 1999
Metal Atoms Collinear with the Spiro Carbon of 6,6-Open Adducts, M ₂ @C ₈₀ (Ad) (M = La and Ce, Ad = Adamantylidene) Yamada, Michio; Someya, Chika; Wakahara, Takatsugu Journal of the American Chemical Society, Vol. 130, Issue 4 https://doi.org/10.1021/ja073924w	journal	January 2008
Structure-independent method for dissecting contact and dipolar NMR shifts in lanthanide complexes and its use in structure determination Reilley, Charles N.; Good, B. W.; Desreux, J. F. Analytical Chemistry, Vol. 47, Issue 13 https://doi.org/10.1021/ac60363a011	journal	November 1975
Analysis of multinuclear lanthanide induced shifts. Part 6. Structures of lanthanide(III) tris(oxydiacetate) complexes in aqueous solution Peters, Joop A. Journal of the Chemical Society, Dalton Transactions, Issue 4 https://doi.org/10.1039/DT9880000961	journal	January 1988
Predictions and Assignments of NMR Spectra for Strongly Paramagnetic Supramolecular Lanthanide Complexes: The Effect of the “Gadolinium Break” Rigault, Stéphane; Piguet, Claude Journal of the American Chemical Society, Vol. 122, Issue 38 https://doi.org/10.1021/ja000958u	journal	September 2000
Analysis of Paramagnetic NMR Spectra of Triple-Helical Lanthanide Complexes with 2,6-Dipicolinic Acid Revisited: A New Assignment of Structural Changes and Crystal-Field Effects 25 Years Later Ouali, Nadjet; Bocquet, Bernard; Rigault, Stéphane Inorganic Chemistry, Vol. 41, Issue 6 https://doi.org/10.1021/ic010801i	journal	March 2002
Magnetic Resonance Properties of Actinyl Carbonate Complexes and Plutonyl(VI)-tris-nitrate Gendron, Frédéric; Pritchard, Ben; Bolvin, Hélène Inorganic Chemistry, Vol. 53, Issue 16 https://doi.org/10.1021/ic501168a	journal	July 2014
Temperature dependence of the lanthanide-induced shifts, structure, and dynamics of adducts of quinuclidine and Ln(fod)3 chelates as studied by variable-temperature NMR shift and relaxation measurements Bovee, W. M. M. J.; Alberts, J. H.; Peters, J. A. Journal of the American Chemical Society, Vol. 104, Issue 6 https://doi.org/10.1021/ja00370a031	journal	March 1982
Perspective: Relativistic effects Autschbach, Jochen The Journal of Chemical Physics, Vol. 136, Issue 15 https://doi.org/10.1063/1.3702628	journal	April 2012
Zero-field splittings from density functional calculations: Analysis and improvement of known methods Schmitt, Sebastian; Jost, Patrick; van Wüllen, Christoph The Journal of Chemical Physics, Vol. 134, Issue 19 https://doi.org/10.1063/1.3590362	journal	May 2011
Evaluation of contact and dipolar contributions to proton and carbon-13 paramagnetic NMR shifts in axially symmetric lanthanide chelates Desreux, J. F.; Reilley, Charles N. Journal of the American Chemical Society, Vol. 98, Issue 8 https://doi.org/10.1021/ja00424a015	journal	April 1976
Study of an S = 1 NiII pincer electrocatalyst precursor for aqueous hydrogen production based on paramagnetic 1H NMR Luca, Oana R.; Konezny, Steven J.; Paulson, Eric K. Dalton Transactions, Vol. 42, Issue 24 https://doi.org/10.1039/c3dt50528f	journal	January 2013
NMR investigation of the lanthanide complexes with a 14-membered polyaza polyacetic macrocycle TETA. Another rare example of nonlabile lanthanide compounds Desreux, J. F.; Loncin, M. F. Inorganic Chemistry, Vol. 25, Issue 1 https://doi.org/10.1021/ic00221a018	journal	January 1986
Communication: Paramagnetic NMR chemical shift in a spin state subject to zero-field splitting Soncini, Alessandro; Van den Heuvel, Willem The Journal of Chemical Physics, Vol. 138, Issue 2 https://doi.org/10.1063/1.4775809	journal	January 2013
Theoretical Investigation of Paramagnetic NMR Shifts in Transition Metal Acetylacetonato Complexes: Analysis of Signs, Magnitudes, and the Role of the Covalency of Ligand–Metal Bonding Pritchard, Ben; Autschbach, Jochen Inorganic Chemistry, Vol. 51, Issue 15 https://doi.org/10.1021/ic300868v	journal	July 2012
¹⁷ O NMR Study of Diamagnetic and Paramagnetic Lanthanide(III)–DOTA Complexes in Aqueous Solution Fusaro, Luca; Luhmer, Michel Inorganic Chemistry, Vol. 53, Issue 16 https://doi.org/10.1021/ic501324r	journal	July 2014
NMR chemical shift as analytical derivative of the Helmholtz free energy Van den Heuvel, Willem; Soncini, Alessandro The Journal of Chemical Physics, Vol. 138, Issue 5 https://doi.org/10.1063/1.4789398	journal	February 2013
Predicting the spin state of paramagnetic iron complexes by DFT calculation of proton NMR spectra Borgogno, Andrea; Rastrelli, Federico; Bagno, Alessandro Dalton Trans., Vol. 43, Issue 25 https://doi.org/10.1039/c4dt00671b	journal	January 2014
Determination of the rate of a fast exchanging coordinated molecule in a lanthanide(iii) complex by proton NMR Fries, Pascal H.; Giraud, Marion; Belorizky, Elie Physical Chemistry Chemical Physics, Vol. 10, Issue 38 https://doi.org/10.1039/b806752j	journal	January 2008
Emission spectroscopy of uranium(iv) compounds: a combined synthetic, spectroscopic and computational study Hashem, Emtithal; Swinburne, Adam N.; Schulzke, Carola RSC Advances, Vol. 3, Issue 13 https://doi.org/10.1039/c3ra22712j	journal	January 2013
Nuclear magnetic resonance spectroscopy of lanthanide complexes with a tetraacetic tetraaza macrocycle. Unusual conformation properties Desreux, J. F. Inorganic Chemistry, Vol. 19, Issue 5 https://doi.org/10.1021/ic50207a042	journal	May 1980
Chemical Shift in Paramagnetic Systems Vaara, Juha Science and Technology of Atomic, Molecular, Condensed Matter & Biological Systems https://doi.org/10.1016/B978-0-444-59411-2.00003-4	book	June 2013
First-Principles Calculations of Paramagnetic NMR Shifts Moon, Seongho; Patchkovskii, Serguei Calculation of NMR and EPR Parameters: Theory and Applications https://doi.org/10.1002/3527601678.ch20	book	January 2004
17O and 183W NMR diamagnetic and paramagnetic shifts in heterodecatungstates (X = Ln, Th, U) in aqueous solutions A. Fedotov, Martin; P. Samokhvalova, Elena; P. Kazansky, Leonid Polyhedron, Vol. 15, Issue 19 https://doi.org/10.1016/0277-5387(96)00029-0	journal	June 1996
Preparation and Structure of CeSc ₂ N@C ₈₀ : An Icosahedral Carbon Cage Enclosing an Acentric CeSc ₂ N Unit with Buried f Electron Spin Wang, Xuelei; Zuo, Tianming; Olmstead, Marilyn M. Journal of the American Chemical Society, Vol. 128, Issue 27 https://doi.org/10.1021/ja061434i	journal	July 2006

Similar Records

Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules

Journal Article · Sat Feb 07 00:00:00 EST 2015 · Journal of Chemical Physics · OSTI ID:1228528

Martin, Bob; Autschbach, Jochen

Ligand NMR Chemical Shift Calculations for Paramagnetic Metal Complexes: 5f ¹ vs 5f ² Actinides

Journal Article · Thu Oct 06 00:00:00 EDT 2016 · Journal of Chemical Theory and Computation · OSTI ID:1228528

Gendron, Frédéric; Autschbach, Jochen

Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles

Journal Article · Fri May 29 00:00:00 EDT 2015 · Journal of Physical Chemistry Letters · OSTI ID:1228528

Gendron, Frédéric; Sharkas, Kamal; Autschbach, Jochen

Title: Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules

Citation Formats

References (59)

Similar Records

Related Subjects