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, MM, Tawfiq, KM, Al-Jeboori, MJ, Coles, SJ, Wilson, C and Potgieter, JH (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. pp. 89-99. ISSN 0022-2860

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Abstract

© 2018 Elsevier B.V. The syntheses, characterizations and structures of three novel dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN 3 ]pyridine-κN})metal(II), [M(L) 2 Cl 2 ], 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-κN 3 ]pyridine-κN})metal(II) complexes, [M(L 1 ) 2 Cl 2 ], support experimental measurements, namely that (i) d 5 [Mn(L 1 ) 2 Cl 2 ] is high spin with S = 5/2; (ii) d 7 [Co(L 1 ) 2 Cl 2 ] has a spin state of S = 3/2, (iii) d 8 [Ni(L 1 ) 2 Cl 2 ] has a spin state of S = 1; and (iv) for all [M(L 1 ) 2 Cl 2 ] and [M(L) 2 Cl 2 ] comple xes, 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.