Synthesis, X-ray crystal structure and BVS calculation of Co(II) complex of pyrimidine derived Schiff base ligand: Approached by Hirshfeld surface analysis and TDDFT calculation

A new Co(II) complex [Co(L)(Cl)(2)]center dot(MeOH)(2) (1) has been synthesized using a symmetrical Pyrimidine derived Schiffbase ligand 2,2'-((2E,2'E)-2,2'-(butane-2,3-diylidene)bis(hydrazin-1-yl-2-ylidene))bis(4,6-dimethylpyrimidine) (L) and characterized by single crystal X-ray crystallography analysis. The solid-state structure of 1 is pseudooctahedral with two methanol molecules outside the coordination sphere. The said complex is stabilized through various intermolecular H-bonding incorporating non coordinated solvent methanol molecules. Bond Valence Sum (BVS) calculation confirms that the central cobalt atom in 1 exists as '+ 2' oxidation state instead of '+ 3'. Hirshfeld surface analysis is performed to determine the intermolecular interactions and the crystal packing of the title complex. The 2D fingerprint plots associated with the Hirshfeld surface clearly present each significant interaction involved in the structure, by quantifying them in an effective visual manner. The electronic transition of complex 1 was recorded in methanol solvent and the electronic distribution of HOMO-LUMO can be rationalized theoretically (through time-dependent density functional theory (TDDFT)). (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

A new Co(II) complex was synthesized and characterized, showing a pseudooctahedral structure stabilized by intermolecular H-bonding and methanol molecules. Analysis with Hirshfeld surface and BVS calculation confirmed the structure and oxidation state of the central cobalt atom. Electronic transition experiment and TDDFT theory study revealed the electronic distribution of the complex.