{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Campanella AJ"],"funding":["NIBIB NIH HHS","U.S. Environmental Protection Agency","National Institutes of Health","NIH HHS","National Institute of Biomedical Imaging and Bioengineering","Colorado State University","National Science Foundation"],"pagination":["3341-3348"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8992015"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["51(8)"],"pubmed_abstract":["Complexes of encapsulated metal ions are promising potential metal-based electron paramagnetic resonance imaging (EPRI) agents due to zero-field splitting. Herein, we synthesize and magnetically characterize a series of five new Ni(II) complexes based on a clathrochelate ligand to provide a new design strategy for zero-field splitting in an encaged environment. UV-Vis and X-ray single-crystal diffraction experiments demonstrate slight physical and electronic structure changes as a function of the differing substituents. The consequence of these changes at the remote apical and sidearm positions of the encaging ligands is a zero-field splitting parameter (<i>D</i>) that varies over a large range of 11 cm<sup>-1</sup>. These results demonstrate a remarkable flexibility of the zero-field splitting and electronic structure in nickelous cages and give a clear toolkit for modifying zero-field splitting in highly stable ligand shells."],"journal":["Dalton transactions (Cambridge, England : 2003)"],"pubmed_title":["Ligand design of zero-field splitting in trigonal prismatic Ni(II) cage complexes."],"pmcid":["PMC8992015"],"funding_grant_id":["CHE-1339674","1S10OD021814-01","R21-EB027293","S10 OD021814","R21 EB027293"],"pubmed_authors":["Campanella AJ","Ozvat TM","Zadrozny JM"],"additional_accession":[]},"is_claimable":false,"name":"Ligand design of zero-field splitting in trigonal prismatic Ni(II) cage complexes.","description":"Complexes of encapsulated metal ions are promising potential metal-based electron paramagnetic resonance imaging (EPRI) agents due to zero-field splitting. Herein, we synthesize and magnetically characterize a series of five new Ni(II) complexes based on a clathrochelate ligand to provide a new design strategy for zero-field splitting in an encaged environment. UV-Vis and X-ray single-crystal diffraction experiments demonstrate slight physical and electronic structure changes as a function of the differing substituents. The consequence of these changes at the remote apical and sidearm positions of the encaging ligands is a zero-field splitting parameter (<i>D</i>) that varies over a large range of 11 cm<sup>-1</sup>. These results demonstrate a remarkable flexibility of the zero-field splitting and electronic structure in nickelous cages and give a clear toolkit for modifying zero-field splitting in highly stable ligand shells.","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Feb","modification":"2026-05-09T19:46:54.73Z","creation":"2025-02-19T02:23:58.228Z"},"accession":"S-EPMC8992015","cross_references":{"pubmed":["35137732"],"doi":["10.1039/d1dt02156g"]}}