448963-68-6

Upstream product

• 1452-63-7 picolinic acid hydrazide 
• 942-91-6 Carboxymethyl dithiobenzoate 

Downstream Products

• 15311-23-6 2-phenyl-5-(pyridin-2-yl)-1,3,4-thiadiazole 

Relevant academic research and scientific papers

Studies on N-picolinoyl-N′-benzothioylhydrazide and its Zn(II) complex: Synthesis, structure, antibacterial activity, thermal analysis and DFT calculation

A new Zn(II) complex [Zn(pbth)2] (where Hpbth = N-picolinoyl-N′-benzothioylhydrazide) has been synthesized and characterized by elemental analyses, IR, UV-Visible and single crystal X-ray data. The distorted octahedral complex [Zn(pbth)2] crystallizes in monoclinic system with space group C2/c and is stabilized by various types of inter and intramolecular extended hydrogen bonding providing supramolecular framework. The optimized molecular geometry of N-picolinoyl-N′- benzothioylhydrazide (Hpbth) and the zinc complex in the ground state have been calculated by using the DFT method using B3LYP functional with 6-311 G(d,p){C,H,N,O,S}/Lanl2DZ basis set. The results of the optimized molecular geometry are presented and compared with the experimental X-ray diffraction data. In addition, quantum chemical calculations of Hpbth and the complex, molecular electrostatic potential (MEP), contour map and frontier molecular orbital analysis were performed. The solid state electrical conductivity and thermal behaviour (TGA) of the complex were investigated. The bioefficacy of the complex has been examined against the growth of bacteria in vitro to evaluate its anti-microbial potential.

Syntheses, spectral, X-ray and DFT studies of 5-benzyl-N-phenyl-1,3,4- thiadiazol-2-amine, 2-(5-phenyl-1,3,4-thiadiazol-2-yl) pyridine and 2-(5-methyl-1,3,4-thiadiazole-2-ylthio)-5-methyl-1,3,4-thiadiazole obtained by Mn(II) catalyzed reactions

New compounds 5-benzyl-N-phenyl-1,3,4-thiadiazol-2-amine (Bptha, 1), 2-(5-phenyl-1,3,4-thiadiazol-2-yl) pyridine (Pthp, 2) and 2-(5-methyl-1,3,4- thiadiazole-2-ylthio)-5-methyl-1,3,4-thiadiazole (Mtmth, 3) have been synthesized and characterized with the aid of elemental analyses, IR, NMR and single crystal X-ray data. The structure of compounds 1, 2 and 3 are stabilized via intramolecular as well as intermolecular hydrogen bonding and crystallize in monoclinic system with space group P 1, P21/n and P 1, respectively. During the course of reaction, the substituted thiosemicarbazide/thiohydrazide get cyclized into the corresponding thiadiazole in the presence of manganese(II) nitrate via loss of H2O to yield compounds 1 and 2. However condensation occurred in the case of 5-methyl-1,3,4-thiadiazole-2-thiol which yielded 2-(5-methyl-1,3,4-thiadiazole-2-ylthio)-5-methyl-1,3,4-thiadiazole (3) by loss of one mole of H2S from two moles of 5-methyl-1,3,4- thiadiazole-2-thiol in the presence of manganese(II) acetate. The geometry optimization has been performed using DFT method and geometrical parameters thus obtained for the compounds have been compared with their single crystal X-ray data. The negative values of HOMO and LUMO energies for the molecules indicate that they are stable. The electronic transition from the ground state to the excited state due to a transfer of electrons from the HOMO to LUMO levels is mainly associated with the πa??π transition.