Dataset Information

Compartmentalization of Alkaline-Earth Metals in Salen-Type Cu- and Ni-Complexes in Solution and in the Solid State.

ABSTRACT: The precise arrangement of metal ions in type and number by a ligand represents an important challenge in biology as well as in materials science. The preorganization of different metal ions such as alkaline-earth and transition-metal ions is of particular interest for the design of catalysts or precursors of oxides. This study is based on a ?-shaped salen-derived ligand comprising N2O2 and O2O2 coordination sites. The selective binding of Cu(II) and Ni(II) and alkaline-earth-metal ions is influenced by many factors such as the size of the cation, the solvent, or the counterion. UV-vis and 1H NMR titrations and single-crystal X-ray structures reveal that the obtained complexes tend to adopt different structures in solution compared to the solid state. Mainly discrete motifs with a stoichiometry 1:1 (LM1 to alkaline-earth-metal ions) have been shown to form in the solid state, whereas in solution, the 2:1 complexes are predominant.

SUBMITTER: Finelli A

PROVIDER: S-EPMC6648824 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature

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Compartmentalization of Alkaline-Earth Metals in Salen-Type Cu- and Ni-Complexes in Solution and in the Solid State.

Finelli Alba A Hérault Nelly N Crochet Aurélien A Fromm Katharina M KM

ACS omega 20190613 6

The precise arrangement of metal ions in type and number by a ligand represents an important challenge in biology as well as in materials science. The preorganization of different metal ions such as alkaline-earth and transition-metal ions is of particular interest for the design of catalysts or precursors of oxides. This study is based on a Ω-shaped salen-derived ligand comprising N2O2 and O2O2 coordination sites. The selective binding of Cu(II) and N ...[more]

PMID: 31460115

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Project description:Bond-length distributions have been examined for 55 configurations of alkali-metal ions and 29 configurations of alkaline-earth-metal ions bonded to oxygen, for 4859 coordination polyhedra and 38?594 bond distances (alkali metals), and for 3038 coordination polyhedra and 24?487 bond distances (alkaline-earth metals). Bond lengths generally show a positively skewed Gaussian distribution that originates from the variation in Born repulsion and Coulomb attraction as a function of interatomic distance. The skewness and kurtosis of these distributions generally decrease with increasing coordination number of the central cation, a result of decreasing Born repulsion with increasing coordination number. We confirm the following minimum coordination numbers: ([3])Li(+), ([3])Na(+), ([4])K(+), ([4])Rb(+), ([6])Cs(+), ([3])Be(2+), ([4])Mg(2+), ([6])Ca(2+), ([6])Sr(2+) and ([6])Ba(2+), but note that some reported examples are the result of extensive dynamic and/or positional short-range disorder and are not ordered arrangements. Some distributions of bond lengths are distinctly multi-modal. This is commonly due to the occurrence of large numbers of structure refinements of a particular structure type in which a particular cation is always present, leading to an over-representation of a specific range of bond lengths. Outliers in the distributions of mean bond lengths are often associated with anomalous values of atomic displacement of the constituent cations and/or anions. For a sample of ([6])Na(+), the ratio Ueq(Na)/Ueq(bonded anions) is partially correlated with ?([6])Na(+)-O(2-)? (R(2) = 0.57), suggesting that the mean bond length is correlated with vibrational/displacement characteristics of the constituent ions for a fixed coordination number. Mean bond lengths also show a weak correlation with bond-length distortion from the mean value in general, although some coordination numbers show the widest variation in mean bond length for zero distortion, e.g. Li(+) in [4]- and [6]-coordination, Na(+) in [4]- and [6]-coordination. For alkali-metal and alkaline-earth-metal ions, there is a positive correlation between cation coordination number and the grand mean incident bond-valence sum at the central cation, the values varying from 0.84?v.u. for ([5])K(+) to 1.06?v.u. for ([8])Li(+), and from 1.76?v.u. for ([7])Ba(2+) to 2.10?v.u. for ([12])Sr(2+). Bond-valence arguments suggest coordination numbers higher than [12] for K(+), Rb(+), Cs(+) and Ba(2+).

Dataset Information

Compartmentalization of Alkaline-Earth Metals in Salen-Type Cu- and Ni-Complexes in Solution and in the Solid State.

Publications

Compartmentalization of Alkaline-Earth Metals in Salen-Type Cu- and Ni-Complexes in Solution and in the Solid State.

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