Journal of Molecular Structure 1161 (2018) 89e99.pdf (original) (raw)

Synthesis, characterization, experimental and theoretical structure of novel Dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-kN 3 ]pyridine-kN})metal(II) compounds, metal ¼ Mn, Co and Ni a b s t r a c t The syntheses, characterizations and structures of three novel dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-kN 3 ]pyridine-kN})metal(II), [M(L) 2 Cl 2 ], complexes (metal ¼ 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 p…p 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-kN 3 ]pyridine-kN}) 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 ¼ 5/2; (ii) d 7 [Co(L 1 ) 2 Cl 2 ] has a spin state of S ¼ 3/2, (iii) d 8 [Ni(L 1 ) 2 Cl 2 ] has a spin state of S ¼ 1; and (iv) for all [M(L 1 ) 2 Cl 2 ] and [M(L) 2 Cl 2 ] complexes, with M ¼ 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.