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RESEARCH PAPER · Magnetic Resonance in Chemistry · 2008

Density-functional computation of 99Tc NMR chemical shifts

Michæl Bühl, Volodymyr Golubnychiy

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Density-functional computation of 99Tc NMR chemical shiftsOriginalNuclear Magnetic Resonance ( NMR ) Parameters of Transition Metal Complexes: Methods and Applications1Theoretical 49Ti NMR chemical shifts8Density functional computations of 99Ru chemical shifts: relativistic effects, influence of the density functional, and study of solvent effects on fac—[Ru(CO)3I3]−20Density functional theory applied to calculating optical and spectroscopic properties of metal complexes: NMR and optical activity93A solid‐state 53 Cr NMR study of chromate and dichromate salts17Chapter 3 DFT Computations of Transition-Metal Chemical Shifts45Substituent effects on 61Ni NMR chemical shifts13Density Functional Theory Calculations of 95Mo NMR Parameters in Solid‐State Compounds22Computational Analysis of Solvent Effects in NMR Spectroscopy123DFT-NMR Investigation and 51V 3QMAS Experiments for Probing Surface OH Ligands and the Hydrogen-Bond Network in a Polyoxovanadate Cluster: The Case of Cs4[H2V10O28]·4H2O35Density-functional computation of 93Nb NMR chemical shifts1851V NMR parameters of VOCl 3 : static and dynamic density functional study from the gas phase to the bulk22Insights into Uranyl Chemistry from Molecular Dynamics Simulations64Nuclear Magnetic Resonance ( NMR ) Parameters of Transition Metal Complexes: Methods and Applications299TcO4−: Selective Recognition and Trapping in Aqueous Solution12299TcO4−: Selective Recognition and Trapping in Aqueous Solution17Conformational and NMR study of some furan derivatives by DFT methods2NMR Spectroscopy, Heteronuclei, Sc-Zn0Coordination Chemistry of Chromium☆399Tc NMR as a promising technique for structural investigation of biomolecules: theoretical studies on the solvent and thermal effects of phenylbenzothiazole complex24Theoretical Modeling of 99Tc NMR Chemical Shifts14Condensation of ammonium niobium oxalate studied by NMR crystallography and X-ray powder diffraction7Approaching Dissolved Species in Ammonoacidic GaN Crystal Growth: A Combined Solution NMR and Computational Study10Organometallic Complexes of Technetium0Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei22Solution NMR of transition metal complexes6Computational Prediction of Tc-99 NMR Chemical Shifts in Technetium Complexes with Radiopharmaceutical Applications11Structural organometallic chemistry of technetium-995Inquiring 199Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations7[Tc(NO)(Cp)(PPh3)Cl] and [Tc(NO)(Cp)(PPh3)(NCCH3)](PF6), and Their Reactions with Pyridine and Chalcogen Donors5Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts12Pivotal role of 99Tc NMR spectroscopy in solid-state and molecular chemistry10[Tc(NO)Cl2(PPh3)2(CH3CN)] and Its Reactions with 2,2′-Dipyridyl Dichalcogenides0Technetium ‐ The Unknown Center of the Periodic Table11

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  1. Nuclear Magnetic Resonance ( NMR ) Parameters of Transition Metal Complexes: Methods and Applications

    Encyclopedia of Inorganic Chemistry · 2005-09-07

    Martin Kaupp, Michæl Bühl

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  2. Theoretical 49Ti NMR chemical shifts

    Journal of Molecular Modeling · 2006-03-28

    Rainer Koch, Torsten Bruhn

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  3. Density functional computations of 99Ru chemical shifts: relativistic effects, influence of the density functional, and study of solvent effects on fac—[Ru(CO)3I3]−

    Magnetic Resonance in Chemistry · 2006-09-14

    Jochen Autschbach, Shaohui Zheng

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  4. Density functional theory applied to calculating optical and spectroscopic properties of metal complexes: NMR and optical activity

    Coordination Chemistry Reviews · 2007-02-22

    Jochen Autschbach

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  5. A solid‐state 53 Cr NMR study of chromate and dichromate salts

    Magnetic Resonance in Chemistry · 2007-12-20

    Michelle A. M. Forgeron, Roderick E. Wasylishen

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  6. Chapter 3 DFT Computations of Transition-Metal Chemical Shifts

    Annual reports on NMR spectroscopy · 2008-01-01

    Michæl Bühl

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  7. Substituent effects on 61Ni NMR chemical shifts

    Dalton Transactions · 2009-01-01

    Michæl Bühl, Dietmund Peters, Rainer Herges

    Read original paper ↗ ·

  8. Density Functional Theory Calculations of 95Mo NMR Parameters in Solid‐State Compounds

    ChemPhysChem · 2009-11-20

    Jérôme Cuny, Éric Furet, Régis Gautier, Laurent Le Pollès, Chris J. Pickard, Jean-Baptiste d’Espinose de Lacaillerie

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  9. Computational Analysis of Solvent Effects in NMR Spectroscopy

    Journal of Chemical Theory and Computation · 2009-11-23

    Martin Dračínský, Petr Bouř

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  10. DFT-NMR Investigation and 51V 3QMAS Experiments for Probing Surface OH Ligands and the Hydrogen-Bond Network in a Polyoxovanadate Cluster: The Case of Cs4[H2V10O28]·4H2O

    Journal of the American Chemical Society · 2010-03-16

    Lionel A. Truflandier, Florent Boucher, C. Payen, Redouane Hajjar, Yannick Millot, Christian Bonhomme, Nathalie Steunou

    Read original paper ↗ ·

  11. Density-functional computation of 93Nb NMR chemical shifts

    Magnetic Resonance in Chemistry · 2010-06-15

    Michæl Bühl, Bernd Wrackmeyer

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  12. 51V NMR parameters of VOCl 3 : static and dynamic density functional study from the gas phase to the bulk

    Physical Chemistry Chemical Physics · 2010-10-29

    Ragnar Björnsson, Herbert Früchtl, Michæl Bühl

    Read original paper ↗ ·

  13. Insights into Uranyl Chemistry from Molecular Dynamics Simulations

    ChemPhysChem · 2011-09-29

    Michæl Bühl, Georges Wipff

    Read original paper ↗ ·

  14. Nuclear Magnetic Resonance ( NMR ) Parameters of Transition Metal Complexes: Methods and Applications

    Encyclopedia of Inorganic and Bioinorganic Chemistry · 2011-12-09

    Martin Kaupp, Michæl Bühl

    Read original paper ↗ ·

  15. 99TcO4−: Selective Recognition and Trapping in Aqueous Solution

    Angewandte Chemie International Edition · 2012-08-15

    Roger A. Alberto, Greta Bergamaschi, Henrik Braband, Thomas Fox, Valeria Amendola

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  16. 99TcO4−: Selective Recognition and Trapping in Aqueous Solution

    Angewandte Chemie · 2012-08-15

    Roger A. Alberto, Greta Bergamaschi, Henrik Braband, Thomas Fox, Valeria Amendola

    Read original paper ↗ ·

  17. Conformational and NMR study of some furan derivatives by DFT methods

    Journal of Molecular Modeling · 2013-08-21

    David Santos‐Carballal, Reynier Suardíaz, Rachel Crespo‐Otero, Leandro González, Carlos Pérez

    Read original paper ↗ ·

  18. NMR Spectroscopy, Heteronuclei, Sc-Zn

    Elsevier eBooks · 2013-10-30

    Dieter Rehder

    Read original paper ↗ ·

  19. Coordination Chemistry of Chromium☆

    Elsevier eBooks · 2014-01-01

    Peter A. Lay, Aviva Levina

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  20. 99Tc NMR as a promising technique for structural investigation of biomolecules: theoretical studies on the solvent and thermal effects of phenylbenzothiazole complex

    Magnetic Resonance in Chemistry · 2014-01-21

    Daiana T. Mancini, Eugenio Furtado de Souza, Melissa S. Caetano, Teodorico C. Ramalho

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  21. Theoretical Modeling of 99Tc NMR Chemical Shifts

    Inorganic Chemistry · 2016-08-12

    Gabriel B. Hall, Amity Andersen, Nancy Washton, Sayandev Chatterjee, Tatiana G. Levitskaia

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  22. Condensation of ammonium niobium oxalate studied by NMR crystallography and X-ray powder diffraction

    Catalysis Today · 2019-01-30

    Evgeniy S. Papulovskiy, Sergei D. Kirik, Dzhalil F. Khabibulin, Aleksandr A. Shubin, Valentina M. Bondareva, A. S. Samoilo, Olga B. Lapina

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  23. Approaching Dissolved Species in Ammonoacidic GaN Crystal Growth: A Combined Solution NMR and Computational Study

    Chemistry - A European Journal · 2020-02-03

    Peter Becker, Tanakorn Wonglakhon, Dirk Zahn, Dietrich Gudat, Rainer Niewa

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  24. Organometallic Complexes of Technetium

    Elsevier eBooks · 2021-05-31

    Henrik Braband

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  25. Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei

    Journal of Chemical Theory and Computation · 2021-12-30

    Caspar Jonas Schattenberg, Morten Lehmann, Michæl Bühl, Martin Kaupp

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  26. Solution NMR of transition metal complexes

    Elsevier eBooks · 2022-01-25

    Zi‐Ling Xue, Tabitha M. Cook

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  27. Computational Prediction of Tc-99 NMR Chemical Shifts in Technetium Complexes with Radiopharmaceutical Applications

    The Journal of Physical Chemistry A · 2022-08-05

    Taís F. C. B. de Andrade, Hélio F. Dos Santos, Célia Fonseca Guerra, Diego Fernando da Silva Paschoal

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  28. Structural organometallic chemistry of technetium-99

    Advances in organometallic chemistry · 2024-01-01

    Maximilian Roca Jungfer, Manuel Luca Besmer

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  29. Inquiring 199Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations

    Inorganic Chemistry · 2024-01-11

    Leonardo A. Schenberg, Lucas C. Ducati, Jochen Autschbach

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  30. [Tc(NO)(Cp)(PPh3)Cl] and [Tc(NO)(Cp)(PPh3)(NCCH3)](PF6), and Their Reactions with Pyridine and Chalcogen Donors

    Molecules · 2024-03-01

    Moritz Ernst, Abdullah Abdulkader, Adelheid Hagenbach, Guilhem Claude, Maximilian Roca Jungfer, Ulrich Abram

    Read original paper ↗ ·

  31. Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts

    The Journal of Physical Chemistry A · 2024-03-08

    Caspar Jonas Schattenberg, Martin Kaupp

    Read original paper ↗ ·

  32. Pivotal role of 99Tc NMR spectroscopy in solid-state and molecular chemistry

    Communications Chemistry · 2024-11-11

    Vitaly Vladimir Kuznetsov, Frédéric Poineau, Konstantin E. German, Elena A. Filatova

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  33. [Tc(NO)Cl2(PPh3)2(CH3CN)] and Its Reactions with 2,2′-Dipyridyl Dichalcogenides

    Molecules · 2025-02-08

    Till Erik Sawallisch, Susanne M. Rupf, Abdullah Abdulkader, Moritz Ernst, Maximilian Roca Jungfer, Ulrich Abram

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  34. Technetium ‐ The Unknown Center of the Periodic Table

    European Journal of Inorganic Chemistry · 2025-02-10

    Erik Strub, Désirée Badea, Jörn Bruns, Antonio Frontera, Natalia Mayordomo, A. P. Sakhonenkova, Maximilian Roca Jungfer, Mathias Siegfried Wickleder, Clarence Yong, Markus Zegke

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