Synthesis, characterization, density functional study and antimicrobial evaluation of a series of bischelated complexes with a dithiocarbazate Schiff base ligand

Abstract

A nitrogen-sulfur Schiff base HL (1) derived from S-hexyldithiocarbazate and 4-\ud methylbenzaldehyde has been reacted with different divalent metal ions in 2:1 molar ratio, producing\ud neutral complexes (2–7) of general formula MIIL2 (where M =Ni, Cu, Zn, Cd, Pd and Pb). All\ud compounds were characterized using established physico-chemical and spectroscopic methods. The\ud single crystal structures of CuII and ZnII complexes are compared and discussed with those of NiII\ud and PdII already reported by us, underlining the geometrical variations occurring in the HL ligand\ud upon coordination. The metal complexes, as revealed by the X-ray diffraction analyses, show a\ud square planar or tetrahedral coordination geometry, and in the former case either a cisoid or\ud transoid configuration of chelating ligands. Density functional theory (DFT) and time-dependent\ud density functional theory (TD-DFT) calculations have been performed on the isolated cis/tran

Cis versus trans arrangement of dithiocarbazate ligands in bis-chelated Ni and Cu complexes

“…Therefore, considering the above facts and in a continuation of our interest in this field (Zangrando et al, 2017), the present work reports a study on the synthesis and structural char- acterization of Ni II and Cu II complexes 1 and 2 with the Schiff base derived from S-n-hexyldithiocarbazate and acetophenone (HL). The single crystal X-ray structures of these distorted square-planar complexes of nickel and copper, NiL 2 and CuL 2 , show cis configurations of the ligands.…”

Dithiocarbazate Ligand‐Based Cu(II), Ni(II), and Zn(II) Complexes: Synthesis, Structural Investigations, Cytotoxicity, DNA Binding, and Molecular Docking Studies

“…Over the past several years, dithiocarbazate Schiff bases have gained considerable interest because of their promising bioactivities against various cancer cells [12][13][14][15]. However, the biological applications of these compounds become changed by the addition of different organic substituents, resulting in even minor structural modifications [12,[16][17][18]. Furthermore, dithiocarbazate Schiff bases coordinate with the metal ions to form a wide range of metal complexes with numerous biological applications [12,13,[15][16][17][18].…”

Molecular design and synthesis of new dithiocarbazate complexes; crystal structure, bioactivities and nano studies

“… 40 The triplet and quartet signals which are, respectively, observed in the ranges 1.2–1.4 and 3.2–4.2 ppm correspond to the ethyl protons. 41 In the spectrum of the ligand (L), however, the sharp signal at 10.26 ppm is assigned to the phenolic proton as it disappears upon D 2 O addition (Fig. SI 2f † ).…”