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
Giansiracusa M
(2023)
Determination of molecular hydration in solution via changes in magnetic anisotropy
in Chemical Communications
Goodwin CAP
(2021)
Isolation and electronic structures of derivatized manganocene, ferrocene and cobaltocene anions.
in Nature chemistry
Harnden AC
(2019)
Unravelling the Complexities of Pseudocontact Shift Analysis in Lanthanide Coordination Complexes of Differing Symmetry.
in Angewandte Chemie (International ed. in English)
Mason K
(2018)
Exquisite sensitivity of the ligand field to solvation and donor polarisability in coordinatively saturated lanthanide complexes.
in Chemical communications (Cambridge, England)
Nicholas HM
(2019)
Electronic structures of bent lanthanide(III) complexes with two N-donor ligands.
in Chemical science
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
Suturina EA
(2018)
Lanthanide-induced relaxation anisotropy.
in Physical chemistry chemical physics : PCCP
Suturina EA
(2019)
Periodic trends and hidden dynamics of magnetic properties in three series of triazacyclononane lanthanide complexes.
in Dalton transactions (Cambridge, England : 2003)
Vonci M
(2019)
Sensitivity of Magnetic Anisotropy in the Solid State for Lanthanide Complexes with Small Crystal Field Splitting.
in Inorganic chemistry
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
| 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 | 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... |