Synthesis, characterization, experimental and theoretical structure of novel Dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN³]pyridine-κN})metal(II) compounds, metal = Mn, Co and Ni

Conradie, J., Conradie, M.M., Tawfiq, K.M., Al-Jeboori, M.J., Coles, S.J., Wilson, C. and Potgieter, J.H. (2018) Synthesis, characterization, experimental and theoretical structure of novel Dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN³]pyridine-κN})metal(II) compounds, metal = Mn, Co and Ni. Journal of Molecular Structure, 1161, 89-99. (doi:10.1016/j.molstruc.2018.02.036).

Abstract

The syntheses, characterizations and structures of three novel dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN³]pyridine-κN})metal(II), [M(L)₂Cl₂], complexes (metal = Mn, Co and Ni) are presented. In the solid state the molecules are arranged in infinite hydrogen-bonded 3D supramolecular structures, further stabilized by weak intermolecular π…π interactions. The DFT results for all the different spin states and isomers of dichloro(bis{2-[1-phenyl-1H-1,2,3-triazol-4-yl-κN³]pyridine-κN})metal(II) complexes, [M(L¹)₂Cl₂], support experimental measurements, namely that (i) d⁵ [Mn(L¹)₂Cl₂] is high spin with S = 5/2; (ii) d⁷ [Co(L¹)₂Cl₂] has a spin state of S = 3/2, (iii) d⁸ [Ni(L¹)₂Cl₂] has a spin state of S = 1; and (iv) for all [M(L¹)₂Cl₂] and [M(L)₂Cl₂] complexes, with M = Mn, Co and Ni, the cis-cis-trans and the trans-trans-trans isomers, with the pyridyl groups trans to each other, have the lowest energy.

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Contributors

Author: S.J. Coles

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