Coordination behavior of new bis Schiff base ligand derived from 2-furan carboxaldehyde and propane-1,3-diamine. Spectroscopic, thermal, anticancer and antibacterial activity studies.

Azolethione derivatives have attracted much attention in coordination chemistry, but their engineering applications as metal corrosion inhibitors or flotation collectors remain underexplored. In this work, the chemical reactivity of azolethione surfactants was investigated using density functional theory (DFT) method. The results indicate that the S and N atoms in the conjugated azolethione group of 5-heptyl-1,3,4-oxadiazole-2-thione (HpOT), 5-heptyl-1,3,4-thiadiazole-2-thione (HpST), 5-heptyl-1,2,4-triazole-3-thione (HpNT), 4-amino-5-heptyl-1,2,4-triazole-3-thione (HpATT) and 6-heptyl-1,2,4,5-tetrazine-3-thione (HpNNT) are the chemical reaction center. Based on the electron-donating ability, the reactivity of azolethione derivatives is forecasted to be HpNNT > HpNT > HpATT > HpST > HpOT. The computed binding energies of heptyl-substituted azolethione ions with Cu2+ and Cu+ are less than −150 kJ/mol, implying the potential chemisorption of azolethione compounds on the surfaces of copper minerals/metal/alloys. The micro-flotation results indicate that the heptyl azolethione surfactants are excellent collectors for the flotation of chalcopyrite and malachite. The collecting ability to malachite is in the sequence of HpOT > HpNT > HpATT > HpST > HpNNT, matching precisely with the results of contact angle measurements. This study provides an atomic scale understanding of the structure-property relationship of azolethione derivatives as chelating agents for copper minerals flotation and copper corrosion inhibition.

A DFT prediction on the chemical reactivity of novel azolethione derivatives as chelating agents: Implications for copper minerals flotation and copper corrosion inhibition

Vibrational and DFT study of 5-(3-pyridyl-methylidene) -thiazolidine-2-thione-4-one

Synthesis and structural characterisation of five copper(I) and silver(I) complexes with 2-aminopyridine (2-APy), [Cu(μ-Cl)(2-Apy)(PPh3)]2, [Ag(μ-X)(2-Apy)(PPh3)]2 (X = Cl, Br), [Ag(μ-ONO2)(2-Apy)(EPh3)]2 (E = P, As)

A series of transition metal complexes of Cu(II), Co(II), Ni(II), Zn(II), Cd(II) and Hg(II) with a bi dentate ligand, bis (2-Pyridyl Carboxyl aldehyde) ethylene diamine prepared by the condensation of 2-Pyridyl carboxyl aldehyde and ehtylene diamine. The metal complexes has been characterized on the basis of elemental analysis, conductance and magnetic data, infrared, H 1 NMR data. From elemental analysis, the complexes has been found to be 1:2 (metal: ligand). According to this data, we propose an octahedral geometry for metal (II) complexes. The ligand and metal complexes were screened for their physiological activities against E.coli, Staphylococcus aureus, Bacillus subtilis and Salmonella typhi.

http://www.isca.in/rjcs/Archives/v2/i4/12.ISCA-RJCS-2012-023%20Done.pdf

Synthesis, Characterization and Antimicrobial Studies of Some Transition Metal Complexes of Schiff Bases

In the title compound, C8H6N2OS, the planar oxadiazole ring is effectively coplanar with the phenyl ring. This facilitates the formation of N—H⋯S inter­actions, leading to a thione tautomer in the solid state, and the formation of centrosymmetric dimers.

5-Phenyl-1,3,4-oxadiazole-2(3H)-thione

Bioactivity of novel transition metal complexes of N'-[(4-methoxy)thiobenzoyl]benzoic acid hydrazide.

The asymmetric unit of the title compound, C14H11N3OS, obtained from the one-pot reaction of isonicotinic acid hydrazide, CS2 and benzyl chloride in the presence of triethyl­amine, contains two crystallographically independent mol­ecules with similar geometry. The dihedral angles between the pyridine and 1,3,4-oxadiazole rings are 6.3 (1) and 7.0 (1)°, while those between the phenyl and oxadiazole rings are 69.61 (5) and 67.78 (6)°.

4-[5-(Benzyl­sulfan­yl)-1,3,4-oxadiazol-2-yl]pyridine from a single-pot reaction

Synthesis of a new N,N′-ethane-1,2-bis(4-methoxyphenyl)carbothioamide ligand and its Cu(I) and Ag(I) complexes

In the title compound, C13H17N3O3S·0.5H2O, the morpholine ring adopts a chair conformation. The conformation of the mol­ecule is stabilized by intra­molecular N—H⋯O and N—H⋯S hydrogen bonds. Inter­molecular N—H⋯O and O—H⋯O hydrogen bonds link the organic mol­ecules through the water mol­ecules to build up a channel running parallel to the c axis and containing the water mol­ecules.

Ajay K. Srivastava

Papers

5-Phenyl-1,3,4-oxadiazole-2(3H)-thione

Bioactivity of novel transition metal complexes of N'-[(4-methoxy)thiobenzoyl]benzoic acid hydrazide.

4-[5-(Benzylsulfanyl)-1,3,4-oxadiazol-2-yl]pyridine from a single-pot reaction

Synthesis of a new N,N′-ethane-1,2-bis(4-methoxyphenyl)carbothioamide ligand and its Cu(I) and Ag(I) complexes

2-Methoxy-N′-(morpholin-4-ylcarbonothioyl)benzohydrazide hemihydrate

Ajay K. Srivastava

Papers

5-Phenyl-1,3,4-oxadiazole-2(3H)-thione

Bioactivity of novel transition metal complexes of N'-[(4-methoxy)thiobenzoyl]benzoic acid hydrazide.

4-[5-(Benzyl­sulfan­yl)-1,3,4-oxadiazol-2-yl]pyridine from a single-pot reaction

Synthesis of a new N,N′-ethane-1,2-bis(4-methoxyphenyl)carbothioamide ligand and its Cu(I) and Ag(I) complexes

2-Methoxy-N′-(morpholin-4-ylcarbonothioyl)benzohydrazide hemihydrate

4-[5-(Benzylsulfanyl)-1,3,4-oxadiazol-2-yl]pyridine from a single-pot reaction