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Geometric distortions and Jahn-Teller effects in Bis(terpyridine) metal complexes

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CONRADIE Jeanet OLISAH Chijioke AKPOMIE Kovo G. MALLOUM Alhadji AKPOTU Samson O. ADEGOKE Kayode A. OKEKE Emmanuel S. OMOTOLA Elizabeth O. OHORO Chinemerem R. AMAKU James F.

Rok publikování 2025
Druh Článek v odborném periodiku
Časopis / Zdroj Journal of Molecular Structure
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Citace
www https://www.sciencedirect.com/science/article/pii/S0022286024023494?via%3Dihub
Doi http://dx.doi.org/10.1016/j.molstruc.2024.139840
Klíčová slova Jahn-Teller; DFT; Experimental structure; bis(terpyridine)metal; EPR
Popis All bis(terpyridine)metal complexes exhibit a distorted octahedral geometry due to the steric strain imposed by the terpyridine ligand. In these complexes, the central metal-nitrogen bonds are consistently shorter than the terminal metal-nitrogen bonds, indicating that every bis(terpyridine)metal complex is inherently compressed along the direction of the central metal-nitrogen bonds. However, due to the Jahn-Teller effect, additional geometric distortion and symmetry breaking occur in Jahn-Teller active bis(terpyridine)metal complexes to stabilize the system. Examples include high-spin d4 bis(terpyridine)manganese(III) and d4 bis(terpyridine) chromium(II), high-spin d6 bis(terpyridine)iron(II), low-spin d7 bis(terpyridine)cobalt(II) and bis(terpyridine) nickel(III), and d9 bis(terpyridine)copper(II). Elongation Jahn-Teller distortion in bis(terpyridine)metal complexes occurs along the opposite terminal metal-nitrogen bonds of one of the terpyridine ligands, with the highest symmetry achieved in such elongation Jahn-Teller distorted bis(terpyridine)metal compounds being C2v. Compression Jahn-Teller distortion occurs along the central metal-nitrogen bonds, with the highest symmetry in these compressed bis(terpyridine)metal compounds being D2d, although C2v symmetry is also observed, with the z-axis defined along the central metalnitrogen bonds. Distinguishing between the two possible Jahn-Teller distorted geometries for bis(terpyridine)metal complexes under C2v (or lower) symmetry is not straightforward. This contribution discusses, with examples, experimental and theoretical results reported on Jahn-Teller distortion observed in bis(terpyridine)metal complexes, providing guidelines on how to identify the kind of Jahn-Teller distortion observed.

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