Interactions of hydrated cisplatin complexes cis-[Pt(NH(3))(2)Cl(H(2)O)](+) and cis-[Pt(NH(3))(2)(OH)(H(2)O)](+) with cysteine and methionine in an aqueous solution at constant pH were explored using computational methods. Thermodynamic parameters of considered reactions were studied in a broad pH range, taking up to 4 protonation states of each molecule into account. Reaction free energies at ...

A new tris-chelate Cd(II) complex, [Cd(DADMBTZ)3](ClO3)2 has been successfully synthesized and characterized by IR, 1H, 13C NMR spectroscopy, elemental analysis and single crystal X-ray determination. The thermal behavior, UV-Vis and fluorescence spectra of compound were studied. In reaction with DADMBTZ, Cadmium (II) forms a tris-chelate complex with nearly C3 symmetry for coordination polyhed...

Transition metal complexes of thiosemicarbazones have generated considerable interest due to their wide ranging biological activities. Zinc II complexes with thiosemicarbazone ligands were reported to posses antiproliferative, antitumor and antimicrobial activities. In this work, zinc (II) complex of 2-acetylbenzothiophene 3-thiosemicarbazone [Zn(BTTS)2] has been prepared by condensation of zin...

The electronic structures of pyridine N-heterocyclic dicarbene (iPrCNC) iron complexes have been studied by a combination of spectroscopic and computational methods. The goal of these studies was to determine if this chelate engages in radical chemistry in reduced base metal compounds. The iron dinitrogen example (iPrCNC)Fe(N2)2 and the related pyridine derivative (iPrCNC)Fe(DMAP)(N2) were stud...

1,5-Diarylbiguanides, where the aryl groups are phenyl (HL1), 3,5-dimethylphenyl (HL2), 3,5-dimethoxyphenyl (HL3), 4-t-butylphenyl (HL4) or 4-bromophenyl (HL5), have been prepared and characterised. HL3 and HL5 have been structurally characterised by X-ray crystallography, which shows them to adopt the expected tautomeric form for biguanides. They have extensive hydrogen-bonding interactions in...

This work demonstrates a strategy to fine-tune the efficiency of photoredox water splitting Ni(II) tris-pyridinethiolate catalyst through heteroleptic ligand design using computational investigation catalytic mechanism. Density functional theory (DFT) calculations, supported by topology analyses quantum atoms in molecules (QTAIM), show that introduction electron donating (ED) −CH3 and withdrawi...

Abstract The reaction of cobalt pivalate [Co(Piv) 2 ] n and in situ generated N‑heterocyclic carbene IPrPh (1,3-bis(2,6-diisopropylphenyl)-2-phenylimidazol-4-ylidene) affords heteroligand complexes [Co (Piv) 4 -(IPrPh) ( I ), 2.8 (O t Bu) 1.2 (IPrPh) II 3 (μ -O)(Piv) III ). structures ·C 6 H 14 are determined by X-ray diffraction (XRD) (CIF files CCDC nos. 2216724 2216725, respectively). Exchan...