Synthesis and structural DFT studies of Ni(II) and Co(II) complexes with s-triazine-based di-compartmental ligand

摘要

The two dinuclear complexes with octahedral metal centres, [Co2L(H2O)(3)Cl-3]Cl (1) and [Ni2L(H2O)(4)Cl-2]Cl-2(2), of the s-triazine-based di-compartmental ligand L were synthesized and characterized using single crystal X-ray diffraction (SC-XRD). The ligand L acts as a tridentate NNN-chelate with a pyrimidine-like coordinative behavior. The coordination of L was found to depend on the size of metal ion. Hirshfeld analysis indicated that the molecular packing of the studied complexes is controlled mainly by polar Cl center dot center dot center dot H and O center dot center dot center dot H contacts. The Cl center dot center dot center dot H interactions represent about one quarter of all the observed contacts in complexes 1 (25.4%) and 2 (31.0%), while the less important O center dot center dot center dot H interactions comprise 6.4 and 6.6% from the whole intermolecular interactions, respectively. The relative stability of the different conformers of L was investigated using different DFT methods and the different conversion reactions between them were analyzed using QST2 calculations. (C) 2019 Elsevier Ltd. All rights reserved.