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RESEARCH PAPER · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 1999

A density functional study of nuclear magnetic resonance spin–spin coupling constants in transition-metal systems

Jana Khandogin, Tom Ziegler

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A density functional study of nuclear magnetic resonance spin–spin coupling constants in transition-metal systemsOriginalA Simple Relativistic Correction to the Nuclear Spin−Spin Coupling Constant38Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds245Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. II. Spin–orbit coupling effects and anisotropies212Solvent Effects on Heavy Atom Nuclear Spin−Spin Coupling Constants: A Theoretical Study of Hg−C and Pt−P Couplings73Complete Prediction of the 1H NMR Spectrum of Organic Molecules by DFT Calculations of Chemical Shifts and Spin–Spin Coupling Constants117Chemistry with ADF10147A Theoretical Investigation of the Remarkable Nuclear Spin−Spin Coupling Pattern in [(NC)5Pt−Tl(CN)]-57Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory133Periodic Trends in Indirect Nuclear Spin−Spin Coupling Tensors: Relativistic Density Functional Calculations for Interhalogen Diatomics55Interpretation of Indirect Nuclear Spin−Spin Coupling Tensors for Polyatomic Xenon Fluorides and Group 17 Fluorides: Results from Relativistic Density-Functional Calculations25Insight into the Structure of Silver Cyanide from 13C and 15N Solid-State NMR Spectroscopy43Characterization of indirect 31P-31P spin-spin coupling and phosphorus chemical shift tensors in pentaphenylphosphinophosphonium tetrachlorogallate, [Ph3P-PPh2][GaCl4]12Spin–spin coupling tensors as determined by experiment and computational chemistry186A Solid-State Multinuclear Magnetic Resonance Investigation of Hexamethylborazine21Evaluation of the influence of anisotropic indirect nuclear spin-spin coupling tensors on effective residual dipolar couplings for model peptides7Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM Approach71DFT Study of the NMR Properties of Xenon in Covalent Compounds and van der Waals Complexes—Implications for the Use of 129Xe as a Molecular Probe54An 17O NMR and Quantum Chemical Study of Monoclinic and Orthorhombic Polymorphs of Triphenylphosphine Oxide51Visualization of Nuclear Spin–Spin Coupling Pathways by Real‐Space Functions75Visualization of Nuclear Spin–Spin Coupling Pathways by Real‐Space Functions11The Calculation of NMR Parameters in Transition Metal Complexes92A Theoretical Investigation of One-Bond Phosphorus−Phosphorus Indirect Nuclear Spin−Spin Coupling Tensors, 1J(31P,31P), Using Density Functional Theory47Conformational Analysis of Saturated trans‐Fused 1,3,2‐Benzoxazaphosphinine 2‐Oxides − DFT Calculation of NMR J(P,H) Coupling Constants13Theoretical Methods of Potential Use for Studies of Inorganic Reaction Mechanisms401Recent Advances in Theoretical Calculations of Indirect Spin–Spin Coupling Constants164Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals147Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt 5d lone pairs134Chapter 1 Relativistic Computations of NMR Parameters from First Principles: Theory and Applications146A solid-state 31P NMR study of 1:1 silver–triphenylphosphine complexes — Interpretation of 1J(107,109Ag,31P) values,14Relativistic hybrid density functional calculations of indirect nuclear spin–spin coupling tensors — Comparison with experiment for diatomic alkali metal halides,29NMR line shapes from AB spin systems in solids — The role of antisymmetric spin–spin coupling19Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin−Spin Coupling in Heavy Metal Compounds71Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes25Modeling of Heavy‐Atom–Ligand NMR Spin–Spin Coupling in Solution: Molecular Dynamics Study and Natural Bond Orbital Analysis of HgC Coupling Constants39A Chronicle About the Development of Electronic Structure Theories for Transition Metal Complexes17A ZORA-DFT and NLMO study of the one-bond fluorine–X indirect nuclear spin-spin coupling tensors for various VSEPR geometries2Energetics of Halogen Bonding of Group 10 Metal Fluoride Complexes65Residual dipolar coupling between quadrupolar nuclei under magic-angle spinning and double-rotation conditions26Correlation between 13C chemical shifts and the halogen bonding environment in a series of solid para-diiodotetrafluorobenzene complexes71Donor-Free Phosphenium–Metal(0)–Halides with Unsymmetrically Bridging Phosphenium Ligands23Formation, structural characterization, and reactions of a unique cyclotrimeric vicinal Lewis pair containing (C 6 F 5 ) 2 P-Lewis base and (C 6 F 5 )BH-Lewis acid components15Indirect “No-Bond” 31P···31P Spin–Spin Couplings in P,P-[3]Ferrocenophanes: Insights from Solid-State NMR Spectroscopy and DFT Calculations13Phosphenium Hydride Reduction of [(cod)MX2] (M = Pd, Pt; X = Cl, Br): Snapshots on the Way to Phosphenium Metal(0) Halides and Synthesis of Metal Nanoparticles16Relativistic Effect on 1J(M,C) in Me4M, Me3M−, Ph4M, and Ph3M− (M=Pb, Sn, Ge, Si, and/or C): Role of s‐Type Lone Pair Orbitals in the Distinct Effect for the Anionic Species2One‐bond 1J(15N─19F) spin–spin coupling constants of cationic fluorinating reagents: Insights from DFT calculations3Computational NMR of heavy nuclei involving109Ag,113Cd,119Sn,125Te,195Pt,199Hg,205Tl, and207Pb24Multi-configurational short-range density functional theory can describe spin–spin coupling constants of transition metal complexes9Multiscale Frozen Density Embedding/Molecular Mechanics Approach for Simulating Magnetic Response Properties of Solvated Systems9Exploring the Frontiers of Computational NMR: Methods, Applications, and Challenges24Time-Dependent Multiconfigurational Short-Range Density Functional Theory with Generalized Valence Bond Wave Functions2

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  1. A Simple Relativistic Correction to the Nuclear Spin−Spin Coupling Constant

    The Journal of Physical Chemistry A · 1999-12-10

    Jana Khandogin, Tom Ziegler

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  2. Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds

    The Journal of Chemical Physics · 2000-07-15

    Jochen Autschbach, Tom Ziegler

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  3. Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. II. Spin–orbit coupling effects and anisotropies

    The Journal of Chemical Physics · 2000-12-01

    Jochen Autschbach, Tom Ziegler

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  4. Solvent Effects on Heavy Atom Nuclear Spin−Spin Coupling Constants: A Theoretical Study of Hg−C and Pt−P Couplings

    Journal of the American Chemical Society · 2001-03-15

    Jochen Autschbach, Tom Ziegler

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  5. Complete Prediction of the 1H NMR Spectrum of Organic Molecules by DFT Calculations of Chemical Shifts and Spin–Spin Coupling Constants

    Chemistry - A European Journal · 2001-04-17

    Alessandro Bagno

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  6. Chemistry with ADF

    Journal of Computational Chemistry · 2001-04-23

    G. te Velde, F. Matthias Bickelhaupt, Evert Jan Baerends, Célia Fonseca Guerra, Stan J. A. van Gisbergen, J. G. Snijders, Tom Ziegler

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  7. A Theoretical Investigation of the Remarkable Nuclear Spin−Spin Coupling Pattern in [(NC)5Pt−Tl(CN)]-

    Journal of the American Chemical Society · 2001-05-09

    Jochen Autschbach, Tom Ziegler

    Read original paper ↗ ·

  8. Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory

    The Journal of Chemical Physics · 2001-07-01

    S. Patchkovskii, Jochen Autschbach, Tom Ziegler

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  9. Periodic Trends in Indirect Nuclear Spin−Spin Coupling Tensors: Relativistic Density Functional Calculations for Interhalogen Diatomics

    Journal of the American Chemical Society · 2002-04-03

    David L. Bryce, Roderick E. Wasylishen, Jochen Autschbach, Tom Ziegler

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  10. Interpretation of Indirect Nuclear Spin−Spin Coupling Tensors for Polyatomic Xenon Fluorides and Group 17 Fluorides: Results from Relativistic Density-Functional Calculations

    Inorganic Chemistry · 2002-05-16

    David L. Bryce, Roderick E. Wasylishen

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  11. Insight into the Structure of Silver Cyanide from 13C and 15N Solid-State NMR Spectroscopy

    Inorganic Chemistry · 2002-07-12

    David L. Bryce, Roderick E. Wasylishen

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  12. Characterization of indirect 31P-31P spin-spin coupling and phosphorus chemical shift tensors in pentaphenylphosphinophosphonium tetrachlorogallate, [Ph3P-PPh2][GaCl4]

    Canadian Journal of Chemistry · 2002-11-01

    Myrlene Gee, Roderick E. Wasylishen, Paul J. Ragogna, Neil Burford, Robert McDonald

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  13. Spin–spin coupling tensors as determined by experiment and computational chemistry

    Progress in Nuclear Magnetic Resonance Spectroscopy · 2002-12-01

    Juha Vaara, Jukka P. Jokisaari, Roderick E. Wasylishen, David L. Bryce

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  14. A Solid-State Multinuclear Magnetic Resonance Investigation of Hexamethylborazine

    The Journal of Physical Chemistry A · 2003-01-01

    Michelle A. M. Forgeron, David L. Bryce, Roderick E. Wasylishen, Roland Roesler

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  15. Evaluation of the influence of anisotropic indirect nuclear spin-spin coupling tensors on effective residual dipolar couplings for model peptides

    Journal of Biomolecular NMR · 2003-01-01

    David L. Bryce, Roderick E. Wasylishen

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  16. Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM Approach

    International Journal of Molecular Sciences · 2003-02-25

    Kenneth Ruud, Luca Frediani, Roberto Cammi, Benedetta Mennucci

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  17. DFT Study of the NMR Properties of Xenon in Covalent Compounds and van der Waals Complexes—Implications for the Use of 129Xe as a Molecular Probe

    Chemistry - A European Journal · 2003-03-13

    Alessandro Bagno, Giacomo Saielli

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  18. An 17O NMR and Quantum Chemical Study of Monoclinic and Orthorhombic Polymorphs of Triphenylphosphine Oxide

    Inorganic Chemistry · 2003-07-26

    David L. Bryce, Klaus Eichele, Roderick E. Wasylishen

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  19. Visualization of Nuclear Spin–Spin Coupling Pathways by Real‐Space Functions

    Angewandte Chemie International Edition · 2003-09-17

    Olga L. Malkina, Vladimir G. Malkin

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  20. Visualization of Nuclear Spin–Spin Coupling Pathways by Real‐Space Functions

    Angewandte Chemie · 2003-09-17

    Olga L. Malkina, Vladimir G. Malkin

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  21. The Calculation of NMR Parameters in Transition Metal Complexes

    Structure and bonding · 2004-01-01

    Jochen Autschbach

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  22. A Theoretical Investigation of One-Bond Phosphorus−Phosphorus Indirect Nuclear Spin−Spin Coupling Tensors, 1J(31P,31P), Using Density Functional Theory

    The Journal of Physical Chemistry A · 2004-05-07

    Michelle A. M. Forgeron, Myrlene Gee, Roderick E. Wasylishen

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  23. Conformational Analysis of Saturated trans‐Fused 1,3,2‐Benzoxazaphosphinine 2‐Oxides − DFT Calculation of NMR J(P,H) Coupling Constants

    European Journal of Organic Chemistry · 2004-11-15

    Petri Tähtinen, Alessandro Bagno, Andreas Koch, Kalevi Pihlaja

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  24. Theoretical Methods of Potential Use for Studies of Inorganic Reaction Mechanisms

    Chemical Reviews · 2005-04-21

    Tom Ziegler, Jochen Autschbach

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  25. Recent Advances in Theoretical Calculations of Indirect Spin–Spin Coupling Constants

    Annual reports on NMR spectroscopy · 2007-01-01

    Leonid Borisovich Krivdin, Rubén H. Contreras

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  26. Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals

    The Journal of Chemical Physics · 2008-04-25

    Jochen Autschbach

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  27. Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt 5d lone pairs

    Magnetic Resonance in Chemistry · 2008-10-14

    Jochen Autschbach, Shaohui Zheng

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  28. Chapter 1 Relativistic Computations of NMR Parameters from First Principles: Theory and Applications

    Annual reports on NMR spectroscopy · 2009-01-01

    Jochen Autschbach, Shaohui Zheng

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  29. A solid-state 31P NMR study of 1:1 silver–triphenylphosphine complexes — Interpretation of 1J(107,109Ag,31P) values,

    Canadian Journal of Chemistry · 2009-07-01

    Fu Chen, Se‐Woung Oh, Roderick E. Wasylishen

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  30. Relativistic hybrid density functional calculations of indirect nuclear spin–spin coupling tensors — Comparison with experiment for diatomic alkali metal halides,

    Canadian Journal of Chemistry · 2009-07-01

    David L. Bryce, Jochen Autschbach

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  31. NMR line shapes from AB spin systems in solids — The role of antisymmetric spin–spin coupling

    Canadian Journal of Chemistry · 2009-10-01

    Kristopher J. Harris, David L. Bryce, Roderick E. Wasylishen

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  32. Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin−Spin Coupling in Heavy Metal Compounds

    Journal of Chemical Theory and Computation · 2009-12-14

    Salvador Moncho, Jochen Autschbach

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  33. Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes

    Challenges and advances in computational chemistry and physics · 2010-01-01

    Jochen Autschbach

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  34. Modeling of Heavy‐Atom–Ligand NMR Spin–Spin Coupling in Solution: Molecular Dynamics Study and Natural Bond Orbital Analysis of HgC Coupling Constants

    Chemistry - A European Journal · 2010-11-12

    Shaohui Zheng, Jochen Autschbach

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  35. A Chronicle About the Development of Electronic Structure Theories for Transition Metal Complexes

    Structure and bonding · 2011-01-01

    Tom Ziegler

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  36. A ZORA-DFT and NLMO study of the one-bond fluorine–X indirect nuclear spin-spin coupling tensors for various VSEPR geometries

    Canadian Journal of Chemistry · 2011-07-01

    Frédéric A. Perras, David L. Bryce

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  37. Energetics of Halogen Bonding of Group 10 Metal Fluoride Complexes

    Journal of the American Chemical Society · 2011-08-18

    Torsten Beweries, Lee Brammer, Naseralla A. Jasim, John E. McGrady, Robin N. Perutz, Adrian Charles Whitwood

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  38. Residual dipolar coupling between quadrupolar nuclei under magic-angle spinning and double-rotation conditions

    Journal of Magnetic Resonance · 2011-09-17

    Frédéric A. Perras, David L. Bryce

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  39. Correlation between 13C chemical shifts and the halogen bonding environment in a series of solid para-diiodotetrafluorobenzene complexes

    CrystEngComm · 2013-01-01

    Jasmine Viger‐Gravel, S. Leclerc, Ilia Korobkov, David L. Bryce

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  40. Donor-Free Phosphenium–Metal(0)–Halides with Unsymmetrically Bridging Phosphenium Ligands

    Inorganic Chemistry · 2013-06-18

    Daniela Förster, Jan Nickolaus, Martin Nieger, Zoltán Benkő, Andreas W. Ehlers, Dietrich Gudat

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  41. Formation, structural characterization, and reactions of a unique cyclotrimeric vicinal Lewis pair containing (C 6 F 5 ) 2 P-Lewis base and (C 6 F 5 )BH-Lewis acid components

    Dalton Transactions · 2014-01-01

    Markus Erdmann, Thomas Wiegand, Jonas Blumenberg, Hellmut Eckert, Jinjun Ren, Constantin Gabriel Daniliuc, Gerald Kehr, Gerhard Erker

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  42. Indirect “No-Bond” 31P···31P Spin–Spin Couplings in P,P-[3]Ferrocenophanes: Insights from Solid-State NMR Spectroscopy and DFT Calculations

    The Journal of Physical Chemistry A · 2014-02-21

    Thomas Wiegand, Hellmut Eckert, Jinjun Ren, Gunther Brunklaus, Roland Fröhlich, Constantin Gabriel Daniliuc, G. Lubbe, Kathrin Bussmann, Gerald Kehr, Gerhard Erker, Stefan Grimme

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  43. Phosphenium Hydride Reduction of [(cod)MX2] (M = Pd, Pt; X = Cl, Br): Snapshots on the Way to Phosphenium Metal(0) Halides and Synthesis of Metal Nanoparticles

    Inorganic Chemistry · 2017-02-20

    Jan Nickolaus, Dominik A. Imbrich, Simon H. Schlindwein, Adrian H. Geyer, Martin Nieger, Dietrich Gudat

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  44. Relativistic Effect on 1J(M,C) in Me4M, Me3M−, Ph4M, and Ph3M− (M=Pb, Sn, Ge, Si, and/or C): Role of s‐Type Lone Pair Orbitals in the Distinct Effect for the Anionic Species

    ChemPhysChem · 2017-07-10

    Satoko Hayashi, Taro Nishide, Warô Nakanishi, Masaichi Saito

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  45. One‐bond 1J(15N─19F) spin–spin coupling constants of cationic fluorinating reagents: Insights from DFT calculations

    Magnetic Resonance in Chemistry · 2019-12-08

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  46. Computational NMR of heavy nuclei involving109Ag,113Cd,119Sn,125Te,195Pt,199Hg,205Tl, and207Pb

    Russian Chemical Reviews · 2020-12-08

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  47. Multi-configurational short-range density functional theory can describe spin–spin coupling constants of transition metal complexes

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    Erik Rosendahl Kjellgren, Hans Jørgen Aa. Jensen

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  48. Multiscale Frozen Density Embedding/Molecular Mechanics Approach for Simulating Magnetic Response Properties of Solvated Systems

    Journal of Chemical Theory and Computation · 2023-12-18

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  49. Exploring the Frontiers of Computational NMR: Methods, Applications, and Challenges

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  50. Time-Dependent Multiconfigurational Short-Range Density Functional Theory with Generalized Valence Bond Wave Functions

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