Synthesis, spectral studies and quantum-chemical investigations on S-benzyl β-N-(4-NN biscynodiethylaminophenylmethylene)dithiocarbazate

Oxovanadium(IV) and ruthenium(II) carbonyl complexes of ONS‐donor ligands derived from dehydroacetic acid and dithiocarbazate: Synthesis, characterization, antioxidant activity, DNA binding and in vitro cytotoxicity

“…They have been extensively used in past decades in the development of new therapeutic compounds of a wide range of biological activity. [12][13][14] The presence of hard nitrogen and soft sulfur atoms in their structures enables them to coordinate to metal ions resulting in metal complexes with interesting structural, electronic and biological properties. In addition, their structures, and hence their properties, can be easily modified by introducing various substituents.…”

Computational Studies of 4-Formylpyridinethiosemicarbazone and Structural and Biological Studies of Its Ni(II) and Cu(II) Complexes

“…The larger the HOMO-LUMO energy gap is, the more hardness (( ) = (E HOMO -E LUMO )/2) of the molecule will be. The hardness, in turn, is associated with the stability of the chemical system [11,12]. In the present study, the HOMO-LUMO gap (Table 2) is sufficiently large, indicating that the H4FPT is a stable molecule.…”

“…Computational chemistry generates data that complements experimental data on the structure, properties, and reactions of substances. Energy parameters such as single point energy and heat of formation give an idea about stability of molecule, while HOMO-LUMO energy gap indicates the ease of the compounds to enter into the reactions [11,12]. QSAR properties that are generated by computation provide an insight into chemical properties, which govern the biological activity, and in tu rn 2 Heteroatom Chemistry drug-like action of the molecules, before being synthesized [13].…”

Computational and experimental insight into antituberculosis agent, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: ADME analysis

“…The FTIR spectra of compound 1 is depicted in Figure S1. The characteristic band was found at 3138 cm −1 (Figure S1, a) due to thione group of the studied compound [ 12 , 16 ] while the computed value was found to be 3460 cm −1 (Figure S1, b). A band at 1618 cm −1 in the studied compound is due to aromatic C=C bond [ 17 ], theoretically this band was observed at 1625 cm −1 .…”

“…A band at 1618 cm −1 in the studied compound is due to aromatic C=C bond [ 17 ], theoretically this band was observed at 1625 cm −1 . Another characteristic band was observed at 1575 cm −1 in the experimental spectrum due to azomethine group [ 1 , 13 , 16 , 18 , 19 , 20 , 21 , 22 ], theoretically it was found at 1672 cm −1 . The symmetric stretching band of v (C=S) was found to be 1111 cm −1 [ 12 , 16 ] in the experimental spectrum while it was found at 1155 cm −1 in the computed spectrum.…”