Structural investigation, theoretical DFT, Hirshfeld surface analysis and catalytic behaviour towards 3,5-DTBC oxidation of two cobalt(ii) complexes with semicarbazone Schiff base ligands

Two novel cobalt(ii) complexes [Co(HL1)(2)](NO3)(2).2.5H(2)O (1) and [Co(HL2)(2)](NO3)(2) (2) (where HL1 = (E)-2-(1-(pyridin-2-yl)ethylidene)hydrazine-1-carboxamide and HL2 = (E)-2-(pyridin-2-ylmethylene)hydrazine-1-carboxamide) have been synthesized and structurally characterized by spectroscopic techniques and single-crystal diffraction analysis. The complexes are close comparable with metals exhibiting the expected distorted octahedral geometry being chelated by two semicarbazone ligands via NNO donor set. The catecholase-like activity of complexes 1 and 2 was evaluated by using 3,5-di-tert-butylcatecholas substrate. The results showed that both the complexes are effective catalysts with K-cat values of 762 and 562, respectively. Theoretical DFT study and Hirschfeld surface analyses were also carried out to reveal the nature of intermolecular contacts and to integrate experimental observations

Mononuclear copper(ii) Schiff base complex: synthesis, structure, electrical analysis and protein binding study

In this work, we report a distorted square pyramidal mononuclear copper(ii) complex [Cu(L)(N3)] (1), which was synthesized from a tetradentate Schiff base (HL), prepared by the condensation of salicylaldehyde andN-2-(aminoethyl)-1,3-propanediamine. Complex1has been successfully characterized based on elemental analysis, IR spectroscopy, UV-Vis spectroscopy, ESI-MS, PXRD and FESEM. The structure of the complex is confirmed using a single-crystal X-ray diffraction study. The DFT, molecular dynamics and solid-state quantum mechanical calculations of the DOS of the compound are also studied. Annealing of complex1at 320, 340 and 360 K considering the Al-1-Al planar structure confirms the gradual decrease in electrical conductivity. The current-voltage characteristics of the Al-1-ITO planar structure are studied using the thermionic emission model of the Schottky barrier diode and the device parameters are estimated using the conventional method. The DFT, molecular dynamics and solid-state quantum mechanical calculations of the DOS of complex1are also studied. In addition, we explore the protein interaction ability of the complex with bovine serum albumin (BSA) with the help of spectroscopy and docking studies