title: Interaction between group IIb divalent transition-metal cations and 3-mercaptopropionic acid: a computational and topological perspective.
abstract: Density functional theory was applied to study the interaction of group IIb transition-metal cations (Zn(2+), Cd(2+), and Hg(2+)) with one and two fully or partially deprotonated 3-mercaptopropionic acid ligands. In this investigation, we determined the geometries of all possible complexes resulting from the coordination of the metal ions with the ligands at different binding sites selected on each ligand. The relative energies of the complexes, metal-ion affinities, free energies, and entropies were also determined. The natures of the bonds were critically analyzed by natural bond orbital (NBO) analysis and clarified further using the atoms-in-molecules (AIM) approach. The substantial influence of the solvent (water) polarization on the energetics, geometries, and bonding of the molecular complexes was also investigated by the conductor-like screening solvation model (COSMO). In an attempt to simulate the complexes in an aqueous environment, water molecules were added explicitly to complete the coordination sphere of the metal cations, and the corresponding metal-ion affinities were calculated to study the effect of microhydration.
authors: Department of Spectroscopy, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India.
authors: Sabyasachi
authors: S
authors: Bagchi
authors: Debasish
authors: D
authors: Mandal
authors: Deepanwita
authors: D
authors: Ghosh
authors: Abhijit K
authors: AK
authors: Das
mesh_terms: D015097:3-Mercaptopropionic Acid / Q000737:chemistry*; D002413:Cations, Divalent / Q000737:chemistry*; D003198:Computer Simulation; D056831:Coordination Complexes / Q000737:chemistry*; D008024:Ligands; D008958:Models, Molecular; D013816:Thermodynamics; D028561:Transition Elements / Q000737:chemistry*
chemical_list: D002413:Cations, Divalent; D056831:Coordination Complexes; D008024:Ligands; D028561:Transition Elements; D015097:3-Mercaptopropionic Acid