Structural, magnetic, and redox diversity of first-row transition metal complexes of a pyridine-based macrocycle: well-marked trends supported by theoretical DFT calculations

Inorganic Chemistry
Bohuslav DrahošZdeněk Trávníček

Abstract

A series of first-row transition metal complexes with 15-membered pyridine-based macrocycle (3,12,18-triaza-6,9-dioxabicyclo[12.3.1]octadeca-1(18),14,16-triene = L) was prepared ([M(II)(L)Cl2], where M = Mn, Co, Ni, Zn (1, 3, 4, 6); [Fe(III)(L)Cl2]Cl (2), [Cu(II)(L)Cl]Cl (5)) and thoroughly characterized. Depending on the complexated metal atom, the coordination number varies from 7 (Mn, Fe, Co), through 5 + 2 for Ni and 4 + 1 for Cu, to 5 for Zn accompanied by changes in the coordination geometry from the pentagonal bipyramid (1-4) to the square pyramid (5 and 6). Along the series, the metal-oxygen distances were prolonged in such manner that their bonding character was investigated, apart from X-ray structural analysis, also by ab initio calculations (Mayer's bond order, electron localization function), which confirmed that, in 4 and 5, two and one oxygen donor atoms are semicoordinated, respectively, and one and two oxygen atoms are uncoordinated in 5, and 6, respectively. On the basis of the temperature variable magnetic susceptibility measurements, 1 and 2 behave as expected for 3d(5) high-spin configuration with negligible zero-field splitting (ZFS). On the other hand, a large axial ZFS (D(Co) ≈ 40 cm(-1), D(Ni) ≈ -6.0 cm...Continue Reading

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Citations

Apr 14, 2017·Inorganic Chemistry·Bohuslav DrahošZdeněk Trávníček
Jan 25, 2017·Chemistry : a European Journal·Arun Kumar BarJean-Pascal Sutter
Nov 9, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Radovan HerchelZdeněk Trávníček
Oct 4, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·V S MironovE B Yagubskii
Apr 22, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Mateusz ReczyńskiBeata Nowicka

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