Delving into theoretical and computational considerations for accurate calculation of chemical shifts in paramagnetic transition metal systems using quantum chemical methods

Md. Ashraful Islam and Andrew J. Pell

Phys. Chem. Chem. Phys., 2024, 26, 12786
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Toward inert paramagnetic Ni(ii)-based chemical exchange saturation transfer MRI agents

Laura Caneda-Martínez, Laura Valencia, Isabel Fernández-Pérez, Martín Regueiro-Figueroa, Goran Angelovski, Isabel Brandariz, David Esteban-Gómez and Carlos Platas-Iglesias

Dalton Trans., 2017, 46, 15095
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Origin of the temperature dependence of 13C pNMR shifts for copper paddlewheel MOFs

Zhipeng Ke, Daniel M. Dawson, Sharon E. Ashbrook and Michael Bühl

Chem. Sci., 2022, 13, 2674
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Dumitru-Claudiu Sergentu, Frédéric Gendron and Jochen Autschbach

Chem. Sci., 2018, 9, 6292
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Macrocyclic transition-metal parashift complexes for MRI at clinical and pre-clinical magnetic fields

Nicola J. Rogers, Chowan Ashok Kumar, Carlson Alexander, Daniel Bowdery, Galina Pavlovskaya and Peter Harvey

Dalton Trans., 2025, 54, 11036
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Electron correlation and vibrational effects in predictions of paramagnetic NMR shifts

Aleksander Jaworski and Niklas Hedin

Phys. Chem. Chem. Phys., 2022, 24, 15230
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The evolution of paramagnetic NMR as a tool in structural biology

Enrico Ravera, Lucia Gigli, Letizia Fiorucci, Claudio Luchinat and Giacomo Parigi

Phys. Chem. Chem. Phys., 2022, 24, 17397
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Co(ii) complexes of tetraazamacrocycles appended with amide or hydroxypropyl groups as paraCEST agents

Jaclyn J. Raymond, Samira M. Abozeid, Gregory E. Sokolow, Christopher J. Bond, Constance E. Yap, Alexander Y. Nazarenko and Janet R. Morrow

Dalton Trans., 2023, 52, 9831
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NMR analysis of an Fe(i)–carbene complex with strong magnetic anisotropy

Marko Damjanović, Prinson P. Samuel, Herbert W. Roesky and Markus Enders

Dalton Trans., 2017, 46, 5159
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Computational NMR of the iron pyrazolylborate complexes [Tp2Fe]+ and Tp2Fe including solvation and spin-crossover effects

Ari Pyykkönen and Juha Vaara

Phys. Chem. Chem. Phys., 2023, 25, 3121
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13C pNMR shifts of MOFs based on Cu(ii)-paddlewheel dimers – DFT predictions for spin–1/2 defects

Edoardo Fusco, Sharon E. Ashbrook and Michael Bühl

Phys. Chem. Chem. Phys., 2023, 25, 31898
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Hyperfine Effects in Ligand NMR: Paramagnetic Ru(III) Complexes with 3-Substituted Pyridines

Jan Novotný, David Přichystal, Martin Sojka, Stanislav Komorovsky, Marek Nečas and Radek Marek

Inorg. Chem., 2018, 57, 641
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Mechanisms of Ligand Hyperfine Coupling in Transition-Metal Complexes: σ and π Transmission Pathways

Jan Novotný, Markéta Munzarová and Radek Marek

Inorg. Chem., 2024, 63, 8580
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Iron phthalocyanine with coordination induced electronic localization to boost oxygen reduction reaction

Kejun Chen, Kang Liu, Pengda An, Huangjingwei Li, Yiyang Lin, Junhua Hu, Chuankun Jia, Junwei Fu, Hongmei Li, Hui Liu, Zhang Lin, Wenzhang Li, Jiahang Li, Ying-Rui Lu, Ting-Shan Chan, Ning Zhang and Min Liu

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Electron-Spin Structure and Metal–Ligand Bonding in Open-Shell Systems from Relativistic EPR and NMR: A Case Study of Square-Planar Iridium Catalysts

Pankaj L. Bora, Jan Novotný, Kenneth Ruud, Stanislav Komorovsky and Radek Marek

J. Chem. Theory Comput., 2019, 15, 201
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Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations

Jan Novotný, Martin Sojka, Stanislav Komorovsky, Marek Nečas and Radek Marek

J. Am. Chem. Soc., 2016, 138, 8432
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Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K

Arobendo Mondal, Michael W. Gaultois, Andrew J. Pell, Marcella Iannuzzi, Clare P. Grey, Jürg Hutter and Martin Kaupp

J. Chem. Theory Comput., 2018, 14, 377
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Crystal and Substituent Effects on Paramagnetic NMR Shifts in Transition-Metal Complexes

Jan Novotný, Lukáš Jeremias, Patrick Nimax, Stanislav Komorovsky, Ivo Heinmaa and Radek Marek

Inorg. Chem., 2021, 60, 9368
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Transition metal Parashift and ParaCEST MRI agents: Current progress and challenges

Festus Slade, Joanna F. Collingwood and Nicola J. Rogers

Coordination Chemistry Reviews, 2024, 516, 215940
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Pseudo‐Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP‐12 from First Principles

Ladislav Benda, Jiří Mareš, Enrico Ravera, Giacomo Parigi, Claudio Luchinat, Martin Kaupp and Juha Vaara

Angew Chem Int Ed, 2016, 55, 14713
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Paramagnetic Effects in NMR Spectroscopy of Transition-Metal Complexes: Principles and Chemical Concepts

Jan Novotny, Stanislav Komorovsky and Radek Marek

Acc. Chem. Res., 2024, 57, 1467
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Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects

Taye B. Demissie

The Journal of Chemical Physics, 2017, 147
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Co(II) Macrocyclic Complexes with Amide‐Glycinate Pendants as ParaCEST and Liposomal CEST Agents

Jaclyn J. Raymond, Md Saiful I. Chowdhury, Matthew R. Crawley and Janet R. Morrow

Chemistry A European J, 2024, 30
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Synthesis and Electronic Structure of Neutral Square-Planar High-Spin Iron(II) Complexes Supported by a Dianionic Pincer Ligand

Brett M. Hakey, Jonathan M. Darmon, Yu Zhang, Jeffrey L. Petersen and Carsten Milsmann

Inorg. Chem., 2019, 58, 1252
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Phosphorus-Driven Electron Delocalization on Edge-Type FeN4 Active Sites for Oxygen Reduction in Acid Medium

Hengbo Yin, Pengfei Yuan, Bang-An Lu, Huicong Xia, Kai Guo, Gege Yang, Gan Qu, Dongping Xue, Yongfeng Hu, Junqi Cheng, Shichun Mu and Jia-Nan Zhang

ACS Catal., 2021, 11, 12754
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Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials

Prakash Verma and Rodney J. Bartlett

The Journal of Chemical Physics, 2016, 145
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Zero-field splitting parameters within exact two-component theory and modern density functional theory using seminumerical integration

Florian Bruder, Yannick J. Franzke, Christof Holzer and Florian Weigend

The Journal of Chemical Physics, 2023, 159
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Molecular weight control in organochromium olefin polymerization catalysis by hemilabile ligand–metal interactions

Stefan Mark, Hubert Wadepohl and Markus Enders

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Probing Jahn-Teller distortions in Mn(acac)3 through paramagnetic interactions in solid-state MAS NMR

Kirill Levin and Scott Kroeker

Solid State Nuclear Magnetic Resonance, 2019, 101, 101
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DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids

Roberta Pigliapochi, Andrew J. Pell, Ieuan D. Seymour, Clare P. Grey, Davide Ceresoli and Martin Kaupp

Phys. Rev. B, 2017, 95
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Paramagnetic NMR in solution and the solid state

Andrew J. Pell, Guido Pintacuda and Clare P. Grey

Progress in Nuclear Magnetic Resonance Spectroscopy, 2019, 111, 1
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Ligand NMR Chemical Shift Calculations for Paramagnetic Metal Complexes: 5f1 vs 5f2 Actinides

Frédéric Gendron and Jochen Autschbach

J. Chem. Theory Comput., 2016, 12, 5309
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Pseudocontact shifts and paramagnetic susceptibility in semiempirical and quantum chemistry theories

Giacomo Parigi, Ladislav Benda, Enrico Ravera, Maurizio Romanelli and Claudio Luchinat

The Journal of Chemical Physics, 2019, 150
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Probing the Local Magnetic Structure of the [FeIII(Tp)(CN)3]− Building Block Via Solid‐State NMR Spectroscopy, Polarized Neutron Diffraction, and First‐Principle Calculations

Siddhartha De, Alexandrine Flambard, Delphine Garnier, Patrick Herson, Frank H. Köhler, Abhishake Mondal, Karine Costuas, Béatrice Gillon, Rodrigue Lescouëzec, Boris Le Guennic and Frédéric Gendron

Chemistry A European J, 2019, 25, 12120
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Paramagnetic Nuclear Magnetic Resonance Shifts for Triplet Systems and Beyond with Modern Relativistic Density Functional Methods

Yannick J. Franzke, Florian Bruder, Sebastian Gillhuber, Christof Holzer and Florian Weigend

J. Phys. Chem. A, 2024, 128, 670
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Redox-Responsive MRI Probes Based on First-Row Transition-Metal Complexes

Janet R. Morrow, Jaclyn J. Raymond, Md Saiful I. Chowdhury and Priya Ranjan Sahoo

Inorg. Chem., 2022, 61, 14487
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Gear Up for a pH Shift: A Responsive Iron(II) 2-Amino-6-picolyl-Appended Macrocyclic paraCEST Agent That Protonates at a Pendent Group

Pavel B. Tsitovich, Jordan M. Cox, Joseph A. Spernyak and Janet R. Morrow

Inorg. Chem., 2016, 55, 12001
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Interplay of Through-Bond Hyperfine and Substituent Effects on the NMR Chemical Shifts in Ru(III) Complexes

Lukáš Jeremias, Jan Novotný, Michal Repisky, Stanislav Komorovsky and Radek Marek

Inorg. Chem., 2018, 57, 8748
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Pseudo‐Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP‐12 from First Principles

Ladislav Benda, Jiří Mareš, Enrico Ravera, Giacomo Parigi, Claudio Luchinat, Martin Kaupp and Juha Vaara

Angewandte Chemie, 2016, 128, 14933
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