Non-classical paramagnetic susceptibility and anisotropy in lanthanide coordination complexes: a combined experimental and theoretical study
Lead Research Organisation:
University of Manchester
Department Name: Chemistry
Abstract
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Organisations
Publications
Vonci M
(2017)
Rationalization of Anomalous Pseudocontact Shifts and Their Solvent Dependence in a Series of C 3 -Symmetric Lanthanide Complexes
in Journal of the American Chemical Society
Suturina EA
(2018)
Lanthanide-induced relaxation anisotropy.
in Physical chemistry chemical physics : PCCP
Mason K
(2018)
Exquisite sensitivity of the ligand field to solvation and donor polarisability in coordinatively saturated lanthanide complexes
in Chemical Communications
Harnden AC
(2019)
Unravelling the Complexities of Pseudocontact Shift Analysis in Lanthanide Coordination Complexes of Differing Symmetry.
in Angewandte Chemie (International ed. in English)
Vonci M
(2019)
Sensitivity of Magnetic Anisotropy in the Solid State for Lanthanide Complexes with Small Crystal Field Splitting.
in Inorganic chemistry
Nicholas HM
(2019)
Electronic structures of bent lanthanide(III) complexes with two N-donor ligands.
in Chemical science
Suturina E
(2019)
Periodic trends and hidden dynamics of magnetic properties in three series of triazacyclononane lanthanide complexes
in Dalton Transactions
Parker D
(2020)
How the Ligand Field in Lanthanide Coordination Complexes Determines Magnetic Susceptibility Anisotropy, Paramagnetic NMR Shift, and Relaxation Behavior.
in Accounts of chemical research
Goodwin CAP
(2021)
Isolation and electronic structures of derivatized manganocene, ferrocene and cobaltocene anions.
in Nature chemistry
Giansiracusa MJ
(2023)
Determination of molecular hydration in solution via changes in magnetic anisotropy.
in Chemical communications (Cambridge, England)
Gransbury GK
(2024)
Trigonal Planar Heteroleptic Lanthanide(III) Bis(silyl)amide Complexes Containing Aminoxyl Radicals and Anions.
in Inorganic chemistry
| Description | We have explained a long-standing observation on the extreme sensitivity to small changes in environment of the magnetic resonance response of a series of lanthanide complexes that are relevant to MRI applications. We showed that very small changes in geometric (molecular) structure can lead to gross changes in electronic structure that governs the magnetic resonance response, for specific types of ligands around the lanthanide ion. This and related work has been published in the J. Amer. Chem. Soc., Angew. Chem., Chem. Commun., Inorg. Chem., Dalton Trans. A review article summarising the outcome of the grant has been published in Acc. Chem. Res. |
| Exploitation Route | This could be important information in the design of materials for e.g. MRI or other forms of imaging. |
| Sectors | Healthcare |
| Description | The impact of this work is recorded against grant ref EP/N006909/1 |
| Title | CCDC 1849021: Experimental Crystal Structure Determination |
| Description | Related Article: Kevin Mason, Alice C. Harnden, Connor W. Patrick, Adeline W. J. Poh, Andrei S. Batsanov, Elizaveta A. Suturina, Michele Vonci, Eric J. L. McInnes, Nicholas F. Chilton, David Parker|2018|Chem.Commun.|54|8486|doi:10.1039/C8CC04995E |
| Type Of Material | Database/Collection of data |
| Year Produced | 2018 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2021v0&sid=DataCite |
| Title | CCDC 1849022: Experimental Crystal Structure Determination |
| Description | Related Article: Kevin Mason, Alice C. Harnden, Connor W. Patrick, Adeline W. J. Poh, Andrei S. Batsanov, Elizaveta A. Suturina, Michele Vonci, Eric J. L. McInnes, Nicholas F. Chilton, David Parker|2018|Chem.Commun.|54|8486|doi:10.1039/C8CC04995E |
| Type Of Material | Database/Collection of data |
| Year Produced | 2018 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2021w1&sid=DataCite |
| Title | CCDC 1849023: Experimental Crystal Structure Determination |
| Description | Related Article: Kevin Mason, Alice C. Harnden, Connor W. Patrick, Adeline W. J. Poh, Andrei S. Batsanov, Elizaveta A. Suturina, Michele Vonci, Eric J. L. McInnes, Nicholas F. Chilton, David Parker|2018|Chem.Commun.|54|8486|doi:10.1039/C8CC04995E |
| Type Of Material | Database/Collection of data |
| Year Produced | 2018 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2021x2&sid=DataCite |
| Title | CCDC 1849024: Experimental Crystal Structure Determination |
| Description | Related Article: Kevin Mason, Alice C. Harnden, Connor W. Patrick, Adeline W. J. Poh, Andrei S. Batsanov, Elizaveta A. Suturina, Michele Vonci, Eric J. L. McInnes, Nicholas F. Chilton, David Parker|2018|Chem.Commun.|54|8486|doi:10.1039/C8CC04995E |
| Type Of Material | Database/Collection of data |
| Year Produced | 2018 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2021y3&sid=DataCite |
| Title | CCDC 1849025: Experimental Crystal Structure Determination |
| Description | Related Article: Kevin Mason, Alice C. Harnden, Connor W. Patrick, Adeline W. J. Poh, Andrei S. Batsanov, Elizaveta A. Suturina, Michele Vonci, Eric J. L. McInnes, Nicholas F. Chilton, David Parker|2018|Chem.Commun.|54|8486|doi:10.1039/C8CC04995E |
| Type Of Material | Database/Collection of data |
| Year Produced | 2018 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2021z4&sid=DataCite |
| Title | CCDC 1849026: Experimental Crystal Structure Determination |
| Description | Related Article: Kevin Mason, Alice C. Harnden, Connor W. Patrick, Adeline W. J. Poh, Andrei S. Batsanov, Elizaveta A. Suturina, Michele Vonci, Eric J. L. McInnes, Nicholas F. Chilton, David Parker|2018|Chem.Commun.|54|8486|doi:10.1039/C8CC04995E |
| Type Of Material | Database/Collection of data |
| Year Produced | 2018 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc202206&sid=DataCite |
| Title | CCDC 1849027: Experimental Crystal Structure Determination |
| Description | Related Article: Kevin Mason, Alice C. Harnden, Connor W. Patrick, Adeline W. J. Poh, Andrei S. Batsanov, Elizaveta A. Suturina, Michele Vonci, Eric J. L. McInnes, Nicholas F. Chilton, David Parker|2018|Chem.Commun.|54|8486|doi:10.1039/C8CC04995E |
| Type Of Material | Database/Collection of data |
| Year Produced | 2018 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc202217&sid=DataCite |
| Title | CCDC 1850294: Experimental Crystal Structure Determination |
| Description | Related Article: Kevin Mason, Alice C. Harnden, Connor W. Patrick, Adeline W. J. Poh, Andrei S. Batsanov, Elizaveta A. Suturina, Michele Vonci, Eric J. L. McInnes, Nicholas F. Chilton, David Parker|2018|Chem.Commun.|54|8486|doi:10.1039/C8CC04995E |
| Type Of Material | Database/Collection of data |
| Year Produced | 2018 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc203cxf&sid=DataCite |
| Title | CCDC 1879264: Experimental Crystal Structure Determination |
| Description | Related Article: Michele Vonci, Kevin Mason, Emily R. Neil, Dmitry S. Yufit, Eric J. L. McInnes, David Parker, Nicholas F. Chilton|2019|Inorg.Chem.|58|5733|doi:10.1021/acs.inorgchem.9b00060 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2019 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc212jf3&sid=DataCite |
| Title | CCDC 1879265: Experimental Crystal Structure Determination |
| Description | Related Article: Michele Vonci, Kevin Mason, Emily R. Neil, Dmitry S. Yufit, Eric J. L. McInnes, David Parker, Nicholas F. Chilton|2019|Inorg.Chem.|58|5733|doi:10.1021/acs.inorgchem.9b00060 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2019 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc212jg4&sid=DataCite |
| Title | CCDC 1879266: Experimental Crystal Structure Determination |
| Description | Related Article: Michele Vonci, Kevin Mason, Emily R. Neil, Dmitry S. Yufit, Eric J. L. McInnes, David Parker, Nicholas F. Chilton|2019|Inorg.Chem.|58|5733|doi:10.1021/acs.inorgchem.9b00060 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2019 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc212jh5&sid=DataCite |
| Title | CCDC 1879267: Experimental Crystal Structure Determination |
| Description | Related Article: Michele Vonci, Kevin Mason, Emily R. Neil, Dmitry S. Yufit, Eric J. L. McInnes, David Parker, Nicholas F. Chilton|2019|Inorg.Chem.|58|5733|doi:10.1021/acs.inorgchem.9b00060 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2019 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc212jj6&sid=DataCite |
| Title | CCDC 1879268: Experimental Crystal Structure Determination |
| Description | Related Article: Michele Vonci, Kevin Mason, Emily R. Neil, Dmitry S. Yufit, Eric J. L. McInnes, David Parker, Nicholas F. Chilton|2019|Inorg.Chem.|58|5733|doi:10.1021/acs.inorgchem.9b00060 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2019 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc212jk7&sid=DataCite |
| Title | CCDC 1879269: Experimental Crystal Structure Determination |
| Description | Related Article: Michele Vonci, Kevin Mason, Emily R. Neil, Dmitry S. Yufit, Eric J. L. McInnes, David Parker, Nicholas F. Chilton|2019|Inorg.Chem.|58|5733|doi:10.1021/acs.inorgchem.9b00060 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2020 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc212jl8&sid=DataCite |
| Title | CCDC 1879270: Experimental Crystal Structure Determination |
| Description | Related Article: Michele Vonci, Kevin Mason, Emily R. Neil, Dmitry S. Yufit, Eric J. L. McInnes, David Parker, Nicholas F. Chilton|2019|Inorg.Chem.|58|5733|doi:10.1021/acs.inorgchem.9b00060 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2019 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc212jm9&sid=DataCite |
| Title | CCDC 1879271: Experimental Crystal Structure Determination |
| Description | Related Article: Michele Vonci, Kevin Mason, Emily R. Neil, Dmitry S. Yufit, Eric J. L. McInnes, David Parker, Nicholas F. Chilton|2019|Inorg.Chem.|58|5733|doi:10.1021/acs.inorgchem.9b00060 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2019 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc212jnb&sid=DataCite |
| Title | CCDC 1879272: Experimental Crystal Structure Determination |
| Description | Related Article: Michele Vonci, Kevin Mason, Emily R. Neil, Dmitry S. Yufit, Eric J. L. McInnes, David Parker, Nicholas F. Chilton|2019|Inorg.Chem.|58|5733|doi:10.1021/acs.inorgchem.9b00060 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2019 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc212jpc&sid=DataCite |
| Title | CCDC 1880942: Experimental Crystal Structure Determination |
| Description | Related Article: Hannah M. Nicholas, Michele Vonci, Conrad A. P. Goodwin, Song Wei Loo, Siobhan R. Murphy, Daniel Cassim, Richard E. P. Winpenny, Eric J. L. McInnes, Nicholas F. Chilton, David P. Mills|2019|Chemical Science|10|10493|doi:10.1039/C9SC03431E |
| Type Of Material | Database/Collection of data |
| Year Produced | 2019 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2148k1&sid=DataCite |
| Title | CCDC 1880943: Experimental Crystal Structure Determination |
| Description | Related Article: Hannah M. Nicholas, Michele Vonci, Conrad A. P. Goodwin, Song Wei Loo, Siobhan R. Murphy, Daniel Cassim, Richard E. P. Winpenny, Eric J. L. McInnes, Nicholas F. Chilton, David P. Mills|2019|Chemical Science|10|10493|doi:10.1039/C9SC03431E |
| Type Of Material | Database/Collection of data |
| Year Produced | 2019 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2148l2&sid=DataCite |
| Title | CCDC 1880944: Experimental Crystal Structure Determination |
| Description | Related Article: Hannah M. Nicholas, Michele Vonci, Conrad A. P. Goodwin, Song Wei Loo, Siobhan R. Murphy, Daniel Cassim, Richard E. P. Winpenny, Eric J. L. McInnes, Nicholas F. Chilton, David P. Mills|2019|Chemical Science|10|10493|doi:10.1039/C9SC03431E |
| Type Of Material | Database/Collection of data |
| Year Produced | 2019 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2148m3&sid=DataCite |
| Title | CCDC 1880945: Experimental Crystal Structure Determination |
| Description | Related Article: Hannah M. Nicholas, Michele Vonci, Conrad A. P. Goodwin, Song Wei Loo, Siobhan R. Murphy, Daniel Cassim, Richard E. P. Winpenny, Eric J. L. McInnes, Nicholas F. Chilton, David P. Mills|2019|Chemical Science|10|10493|doi:10.1039/C9SC03431E |
| Type Of Material | Database/Collection of data |
| Year Produced | 2019 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2148n4&sid=DataCite |
| Title | CCDC 1880946: Experimental Crystal Structure Determination |
| Description | Related Article: Hannah M. Nicholas, Michele Vonci, Conrad A. P. Goodwin, Song Wei Loo, Siobhan R. Murphy, Daniel Cassim, Richard E. P. Winpenny, Eric J. L. McInnes, Nicholas F. Chilton, David P. Mills|2019|Chemical Science|10|10493|doi:10.1039/C9SC03431E |
| Type Of Material | Database/Collection of data |
| Year Produced | 2019 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2148p5&sid=DataCite |
| Title | CCDC 1951767: Experimental Crystal Structure Determination |
| Description | Related Article: Conrad A. P. Goodwin, Marcus J. Giansiracusa, Samuel M. Greer, Hannah M. Nicholas, Peter Evans, Michele Vonci, Stephen Hill, Nicholas F. Chilton, David P. Mills|2021|Nature Chemistry|13|243|doi:10.1038/s41557-020-00595-w |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc23hz7v&sid=DataCite |
| Title | CCDC 1951768: Experimental Crystal Structure Determination |
| Description | Related Article: Conrad A. P. Goodwin, Marcus J. Giansiracusa, Samuel M. Greer, Hannah M. Nicholas, Peter Evans, Michele Vonci, Stephen Hill, Nicholas F. Chilton, David P. Mills|2021|Nature Chemistry|13|243|doi:10.1038/s41557-020-00595-w |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc23hz8w&sid=DataCite |
| Title | CCDC 1951769: Experimental Crystal Structure Determination |
| Description | Related Article: Conrad A. P. Goodwin, Marcus J. Giansiracusa, Samuel M. Greer, Hannah M. Nicholas, Peter Evans, Michele Vonci, Stephen Hill, Nicholas F. Chilton, David P. Mills|2021|Nature Chemistry|13|243|doi:10.1038/s41557-020-00595-w |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc23hz9x&sid=DataCite |
| Title | CCDC 1951770: Experimental Crystal Structure Determination |
| Description | Related Article: Conrad A. P. Goodwin, Marcus J. Giansiracusa, Samuel M. Greer, Hannah M. Nicholas, Peter Evans, Michele Vonci, Stephen Hill, Nicholas F. Chilton, David P. Mills|2021|Nature Chemistry|13|243|doi:10.1038/s41557-020-00595-w |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc23hzby&sid=DataCite |
| Title | CCDC 1951771: Experimental Crystal Structure Determination |
| Description | Related Article: Conrad A. P. Goodwin, Marcus J. Giansiracusa, Samuel M. Greer, Hannah M. Nicholas, Peter Evans, Michele Vonci, Stephen Hill, Nicholas F. Chilton, David P. Mills|2021|Nature Chemistry|13|243|doi:10.1038/s41557-020-00595-w |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc23hzcz&sid=DataCite |
| Title | CCDC 1951772: Experimental Crystal Structure Determination |
| Description | Related Article: Conrad A. P. Goodwin, Marcus J. Giansiracusa, Samuel M. Greer, Hannah M. Nicholas, Peter Evans, Michele Vonci, Stephen Hill, Nicholas F. Chilton, David P. Mills|2021|Nature Chemistry|13|243|doi:10.1038/s41557-020-00595-w |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc23hzd0&sid=DataCite |
| Title | CCDC 1951773: Experimental Crystal Structure Determination |
| Description | Related Article: Conrad A. P. Goodwin, Marcus J. Giansiracusa, Samuel M. Greer, Hannah M. Nicholas, Peter Evans, Michele Vonci, Stephen Hill, Nicholas F. Chilton, David P. Mills|2021|Nature Chemistry|13|243|doi:10.1038/s41557-020-00595-w |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc23hzf1&sid=DataCite |
| Title | CCDC 1951774: Experimental Crystal Structure Determination |
| Description | Related Article: Conrad A. P. Goodwin, Marcus J. Giansiracusa, Samuel M. Greer, Hannah M. Nicholas, Peter Evans, Michele Vonci, Stephen Hill, Nicholas F. Chilton, David P. Mills|2021|Nature Chemistry|13|243|doi:10.1038/s41557-020-00595-w |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc23hzg2&sid=DataCite |
| Title | Research data for "Determination of molecular hydration in solution via changes in magnetic anisotropy" |
| Description | Included here are the raw electron paramagnetic resonance data sets, the density-functional theory-computed geometries and the complete active space self-consistent field-computed electronic structures for the complexes [Er(1,4,7,10-tetraazacyclododecane-1-5-((tert-butyl)pyridin-2-yl)methyl-4,7,10-triacetate)] and [Er(1,4,7,10-tetraazacyclododecane-1-5-((tert-butyl)pyridin-2-yl)methyl-4,7,10-tri(methylphosphinate))]. These data allow us to identify the solution hydration behaviour of the two complexes to show that the first complex incorporates a water molecule in the first coordination sphere, while the second does not. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Determination_of_molecular_hydr... |
| Title | Research data for "Determination of molecular hydration in solution via changes in magnetic anisotropy" |
| Description | Included here are the raw electron paramagnetic resonance data sets, the density-functional theory-computed geometries and the complete active space self-consistent field-computed electronic structures for the complexes [Er(1,4,7,10-tetraazacyclododecane-1-5-((tert-butyl)pyridin-2-yl)methyl-4,7,10-triacetate)] and [Er(1,4,7,10-tetraazacyclododecane-1-5-((tert-butyl)pyridin-2-yl)methyl-4,7,10-tri(methylphosphinate))]. These data allow us to identify the solution hydration behaviour of the two complexes to show that the first complex incorporates a water molecule in the first coordination sphere, while the second does not. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Determination_of_molecular_hydr... |