Modeling of Macrocyclic Ligand Complexes

Comba, Peter; Martin, Bodo

doi:10.1007/1-4020-3687-6_20

Cited by 8 publications

(1 citation statement)

References 220 publications

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“…Four new bispidine ligands with four, five or six tertiary amine donors, which enforce trigonal bipyramidal or trigonal prismatic coordination geometries to metal ions, are reported. The combined rigidity of the bispidine backbone and of macrocyclic ligands , leads to highly predictable structures and the ensuing molecular properties . The modular structure of these new ligands enables the enforcement of a wide range of structural motifs with widely variable donor groups.…”

Section: Discussionmentioning

confidence: 99%

Novel Bispidine Ligands and Their First-Row Transition Metal Complexes: Trigonal Bipyramidal and Trigonal Prismatic Geometries

2009

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Four very rigid second generation bispidine-based ligands (bispidine = 3,7-diazabicyclo[3.3.1]nonane; tetra-, penta- and hexadentate; exclusively tertiary amine donors except for one of the pentadentate ligands, where one of the donors is a pyridyl group) and their Co(II), Ni(II), Cu(II), and Zn(II) complexes are reported. The experimentally determined X-ray crystal structures and computational data, based on empirical force field (MM) and approximate density functional theory (DFT) calculations, indicate that these new ligands, which are based on a modular system and therefore allow for a wide range of donor sets and coordination geometries, have rather large cavities (i.e., lead to a preference for +II over +III oxidation states and induce relatively low ligand fields), enforce trigonal geometries (pentacoordinate systems: preference for trigonal bipyramidal, hexacoordinate complexes: preference for trigonal prismatic), and lead, especially for Cu(II), to very high complex stabilities.

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Section: Discussionmentioning

confidence: 99%