Synthesis, crystal structure, Hirshfeld surfaces, and spectral properties of Cu(II) and Co(II) complexes with 3-phenoxymethyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole

A new asymmetrical substituted triazole, 3-phenoxymethyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole (L) and its complexes, cis-[Cu2L2Cl4]center dot 2CH(3)CN (1) and trans-[CoL2Cl2]center dot 2H(2)O center dot 2CH(3)CN (2), have been synthesized and characterized by IR, single-crystal X-ray diffraction, thermogravimetric analyses and Hirshfeld surfaces. In the structure, two L are mainly stabilized by an intermolecular C-H center dot center dot center dot N hydrogen bond. In 1 (or 2), each L involves a doubly-bidentate (or chelating bidentate) coordination mode through one pyridine and two nitrogens (or one) of triazole, respectively. Complex 1 has a distorted trigonal bipyramidal [CuN3Cl2] core with two cis Cl- while 2 shows a distorted octahedron [CoN4Cl2] with two trans Cl-. We also prepared molecular Hirshfeld surface and fingerprint plot for L, 1 and 2, which revealed the influence of different metals on coordinate of L.