Insight into the structure and stability of Tc and Re DMSA complexes: A computational study

Pertechnetate-Induced Addition of Sulfide in Small Olefinic Acids: Formation of [TcO(dimercaptosuccinate)2]5– and [TcO(mercaptosuccinate)2]3– Analogues

“…Because the complexes were optimized in the gas phase only in our work, the negligible differences in the equilibrium structures that Hernańdez-Valdeś et al obtained in the gas and aqueous phases are also particularly germane here. 38 Indeed, all of the above results further validate the computational approach pursued in our investigation.…”

“…The RMSD is defined in eq 5, where N is the number of atoms whose positions are being compared, r i,calc is the position of atom i of the optimized structure, and r i,cif is the position of atom i of the crystal structure. 38 The computational level implemented in the study comprised the B3LYP method in conjunction with the LANL2DZ basis set on the metal atoms and the 6-31+G(2d,2p) basis set on the nonmetal atoms. The main focus of the calculations was to elucidate the preferred geometries and relative thermodynamic stabilities of these complexes.…”

“…The complex examined by Hernańdez-Valdeś et al that is most relevant to the computational work reported herein is [Tc V O-(DMSA) 2 ] − . 38 Averaging the optimized values for the Tc−O and Tc−S bond lengths in the syn-endo, anti, and syn-exo conformers of [Tc V O(DMSA) 2 ] − , they considered yield values of 1.68 and 2.36 Å, respectively. 38 The analogous bond lengths obtained for our C6 model complex are 1.67 and 2.33 Å, respectively.…”

“…38 Averaging the optimized values for the Tc−O and Tc−S bond lengths in the syn-endo, anti, and syn-exo conformers of [Tc V O(DMSA) 2 ] − , they considered yield values of 1.68 and 2.36 Å, respectively. 38 The analogous bond lengths obtained for our C6 model complex are 1.67 and 2.33 Å, respectively. We believe the discrepancies in these values arise primarily from minimization of the geometry at two different calculational levels rather than from the absence of COOH substituents in C6 because similar discrepancies in optimized bond lengths were observed at the different calculational levels considered in our earlier calibration studies.…”

Synthesis, structural characterization, computational studies and stability evaluations of metal ions and ZnONPs complexes with dimercaptosuccinic acid

“…The metal-ligand binding energy (ΔE) of complexes, calculated by the difference between the energy of complex with the optimized geometry (E complex ) and the energies of the optimized ligands (E L ) and the metal ions (E M ), were calculated according to Eq. (1) (Hern andez-Vald es et al, 2017).…”