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

Authors:

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

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

Publication Date:: Sat Feb 07 00:00:00 EST 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1228528

Grant/Contract Number:: FG02-09ER16066

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 142 Journal Issue: 5; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

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                    Martin, Bob, and Autschbach, Jochen. Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4906318.

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                    Martin, Bob, & Autschbach, Jochen. Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules.  United States.  https://doi.org/10.1063/1.4906318

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                    Martin, Bob, and Autschbach, Jochen. Sat .  
"Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules".  United States.  https://doi.org/10.1063/1.4906318.

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@article{osti_1228528,

  title        = {Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules},

  author       = {Martin, Bob and Autschbach, Jochen},

  abstractNote = {},

  doi          = {10.1063/1.4906318},

  journal      = {Journal of Chemical Physics},

  number       = 5,

  volume       = 142,

  place        = {United States},

  year         = {Sat Feb 07 00:00:00 EST 2015},

  month        = {Sat Feb 07 00:00:00 EST 2015}

}

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Works referenced in this record:

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

Citation Formats

Magnetic Properties of Ni 2+ (aq) from First Principles journal, August 2011

Coordination Complexes of Decamethylytterbocene with 4,4‘-Disubstituted Bipyridines: An Experimental Study of Spin Coupling in Lanthanide Complexes journal, June 2006

Curie-type paramagnetic NMR relaxation in the aqueous solution of Ni( ii ) journal, January 2014

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Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts journal, January 2012

NMR Determination of Crystal Field Parameters and Electron-Spin Correlation Times for the LnDOTP5−Complexes journal, May 1996

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Double perturbation theory: a powerful tool in computational coordination chemistry journal, March 2003

NMR Chemical Shift in an Electronic State with Arbitrary Degeneracy journal, August 2012

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A justification for using NMR model-free methods when investigating the solution structures of rhombic paramagnetic lanthanide complexes journal, May 2006

On the theory of pseudocontact N.M.R. shifts due to lanthanide complexes journal, December 1973

Introduction to Relativistic Quantum Chemistry January 2007

Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes book, January 2010

Electron delocalization in paramagnetic metallocenes. I. Nuclear magnetic resonance contact shifts journal, March 1969

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations journal, December 2011

NMR spectroscopy of paramagnetic complexes. Part 36—2/1H NMR of paramagnetic metallocenes: Primary and secondary isotope effects and signal narrowing journal, August 1989

Magnetic anisotropy from density functional calculations. Comparison of different approaches: Mn12O12 acetate as a test case journal, May 2009

Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin–Orbit Coupling journal, March 2013

Relativistic calculations of magnetic resonance parameters: background and some recent developments journal, March 2014

Isostructural Series of Nine-Coordinate Chiral Lanthanide Complexes Based on Triazacyclononane journal, July 2012

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Naphthyridine Cyclopentadienyl Chromium Complexes as Single-Site Catalysts for the Formation of Ultrahigh Molecular Weight Polyethylene journal, October 2012

Combining NMR spectroscopy and quantum chemistry as tools to quantify spin density distributions in molecular magnetic compounds journal, October 2009

Paramagnetism of Aqueous Actinide Cations. Part I: Perchloric Acid Media journal, February 2014

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Relativistic Effects in Chemistry: More Common Than You Thought journal, May 2012

Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory journal, October 2007

Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory journal, June 2011

Combined NMR Analysis of Huge Residual Dipolar Couplings and Pseudocontact Shifts in Terbium(III)-Phthalocyaninato Single Molecule Magnets journal, September 2013

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Lanthanide induced shifts and relaxation rate enhancements journal, April 1996

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Spectroscopic and Theoretical Study of Endohedral Dimetallofullerene Having a Non-IPR Fullerene Cage: Ce 2 @C 72 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 journal, December 1999

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Structure-independent method for dissecting contact and dipolar NMR shifts in lanthanide complexes and its use in structure determination journal, November 1975

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Predictions and Assignments of NMR Spectra for Strongly Paramagnetic Supramolecular Lanthanide Complexes: The Effect of the “Gadolinium Break” 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 journal, March 2002

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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 journal, March 1982

Perspective: Relativistic effects journal, April 2012

Zero-field splittings from density functional calculations: Analysis and improvement of known methods journal, May 2011

Evaluation of contact and dipolar contributions to proton and carbon-13 paramagnetic NMR shifts in axially symmetric lanthanide chelates journal, April 1976

Study of an S = 1 NiII pincer electrocatalyst precursor for aqueous hydrogen production based on paramagnetic 1H NMR journal, January 2013

NMR investigation of the lanthanide complexes with a 14-membered polyaza polyacetic macrocycle TETA. Another rare example of nonlabile lanthanide compounds journal, January 1986

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17 O NMR Study of Diamagnetic and Paramagnetic Lanthanide(III)–DOTA Complexes in Aqueous Solution journal, July 2014

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Determination of the rate of a fast exchanging coordinated molecule in a lanthanide(iii) complex by proton NMR journal, January 2008

Emission spectroscopy of uranium(iv) compounds: a combined synthetic, spectroscopic and computational study journal, January 2013

Nuclear magnetic resonance spectroscopy of lanthanide complexes with a tetraacetic tetraaza macrocycle. Unusual conformation properties journal, May 1980

Chemical Shift in Paramagnetic Systems book, June 2013

First-Principles Calculations of Paramagnetic NMR Shifts book, January 2004

17O and 183W NMR diamagnetic and paramagnetic shifts in heterodecatungstates (X = Ln, Th, U) in aqueous solutions 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 journal, July 2006

Magnetic Properties of Ni ²⁺ (aq) from First Principles
journal, August 2011

Coordination Complexes of Decamethylytterbocene with 4,4‘-Disubstituted Bipyridines: An Experimental Study of Spin Coupling in Lanthanide Complexes
journal, June 2006

Curie-type paramagnetic NMR relaxation in the aqueous solution of Ni( ii )
journal, January 2014

Nuclear magnetic resonance shifts in solution due to lanthanide ions
journal, September 1972

Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts
journal, January 2012

NMR Determination of Crystal Field Parameters and Electron-Spin Correlation Times for the LnDOTP5−Complexes
journal, May 1996

Isotropic NMR shifts in transition metal complexes: The calculation of the fermi contact and pseudocontact terms
journal, May 1970

Double perturbation theory: a powerful tool in computational coordination chemistry
journal, March 2003

NMR Chemical Shift in an Electronic State with Arbitrary Degeneracy
journal, August 2012

Magnetic susceptibility in paramagnetic NMR
journal, April 2002

A justification for using NMR model-free methods when investigating the solution structures of rhombic paramagnetic lanthanide complexes
journal, May 2006

On the theory of pseudocontact N.M.R. shifts due to lanthanide complexes
journal, December 1973

Introduction to Relativistic Quantum Chemistry
January 2007

Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes
book, January 2010

Electron delocalization in paramagnetic metallocenes. I. Nuclear magnetic resonance contact shifts
journal, March 1969

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
journal, December 2011

NMR spectroscopy of paramagnetic complexes. Part 36—2/1H NMR of paramagnetic metallocenes: Primary and secondary isotope effects and signal narrowing
journal, August 1989

Magnetic anisotropy from density functional calculations. Comparison of different approaches: Mn12O12 acetate as a test case
journal, May 2009

Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin–Orbit Coupling
journal, March 2013

Relativistic calculations of magnetic resonance parameters: background and some recent developments
journal, March 2014

Isostructural Series of Nine-Coordinate Chiral Lanthanide Complexes Based on Triazacyclononane
journal, July 2012

Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems
journal, December 2013

Naphthyridine Cyclopentadienyl Chromium Complexes as Single-Site Catalysts for the Formation of Ultrahigh Molecular Weight Polyethylene
journal, October 2012

Combining NMR spectroscopy and quantum chemistry as tools to quantify spin density distributions in molecular magnetic compounds
journal, October 2009

Paramagnetism of Aqueous Actinide Cations. Part I: Perchloric Acid Media
journal, February 2014

Zero-field splitting in the triplet ground state of nickelocene
journal, March 1967

Relativistic Effects in Chemistry: More Common Than You Thought
journal, May 2012

Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory
journal, October 2007

Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory
journal, June 2011

Combined NMR Analysis of Huge Residual Dipolar Couplings and Pseudocontact Shifts in Terbium(III)-Phthalocyaninato Single Molecule Magnets
journal, September 2013

Nuclear Magnetic Resonance Chemical Shift in an Arbitrary Electronic Spin State
journal, April 2008

Lanthanide induced shifts and relaxation rate enhancements
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
journal, December 1985

Spectroscopic and Theoretical Study of Endohedral Dimetallofullerene Having a Non-IPR Fullerene Cage: Ce ₂ @C ₇₂
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
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)
journal, January 2008

Structure-independent method for dissecting contact and dipolar NMR shifts in lanthanide complexes and its use in structure determination
journal, November 1975

Analysis of multinuclear lanthanide induced shifts. Part 6. Structures of lanthanide(III) tris(oxydiacetate) complexes in aqueous solution
journal, January 1988

Predictions and Assignments of NMR Spectra for Strongly Paramagnetic Supramolecular Lanthanide Complexes: The Effect of the “Gadolinium Break”
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
journal, March 2002

Magnetic Resonance Properties of Actinyl Carbonate Complexes and Plutonyl(VI)-tris-nitrate
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
journal, March 1982

Perspective: Relativistic effects
journal, April 2012

Zero-field splittings from density functional calculations: Analysis and improvement of known methods
journal, May 2011

Evaluation of contact and dipolar contributions to proton and carbon-13 paramagnetic NMR shifts in axially symmetric lanthanide chelates
journal, April 1976

Study of an S = 1 NiII pincer electrocatalyst precursor for aqueous hydrogen production based on paramagnetic 1H NMR
journal, January 2013

NMR investigation of the lanthanide complexes with a 14-membered polyaza polyacetic macrocycle TETA. Another rare example of nonlabile lanthanide compounds
journal, January 1986

Communication: Paramagnetic NMR chemical shift in a spin state subject to zero-field splitting
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
journal, July 2012

¹⁷ O NMR Study of Diamagnetic and Paramagnetic Lanthanide(III)–DOTA Complexes in Aqueous Solution
journal, July 2014

NMR chemical shift as analytical derivative of the Helmholtz free energy
journal, February 2013

Predicting the spin state of paramagnetic iron complexes by DFT calculation of proton NMR spectra
journal, January 2014

Determination of the rate of a fast exchanging coordinated molecule in a lanthanide(iii) complex by proton NMR
journal, January 2008

Emission spectroscopy of uranium(iv) compounds: a combined synthetic, spectroscopic and computational study
journal, January 2013

Nuclear magnetic resonance spectroscopy of lanthanide complexes with a tetraacetic tetraaza macrocycle. Unusual conformation properties
journal, May 1980

Chemical Shift in Paramagnetic Systems
book, June 2013

First-Principles Calculations of Paramagnetic NMR Shifts
book, January 2004

17O and 183W NMR diamagnetic and paramagnetic shifts in heterodecatungstates (X = Ln, Th, U) in aqueous solutions
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
journal, July 2006