Energy profile of pseudoassociative hydration reactions of [Ru(arene)(en)Cl]+, [Ru(arene)(pta)Cl2], and [Pt(NH3)2Cl2] complexes at the B3LYP/6–31++G(2dp,2pd)/CPCM(UA0) level.
Reaction coordinate for the dissociative mechanism of RAPTA dechlorination at the B3LYP/6-31++G(2dp,2pd)/CPCM level.
Structural formulas of (a) Ru_en and (b) RAPTA-B complexes.
Metal-ligand coordination distances (in Å) within the hydration reactions for [Ru(arene)(en)Cl]+, [Ru(arene)(pta)Cl2], and [Pt(NH3)2Cl2] complexes. The optimized bond lengths were obtained at the B3LYP/BS1/CPCM and T = 298 K level.
Gibbs energy reaction surface (in kcal/mol) and rate constants (in s−1 in gray) at the B3LYP/BS2/CPCM level.
Stabilization and binding energies of the ligands (in kcal/mol), a = NH3, w = H2O, ben = benzene, en and pta ligands are defined in the text. The calculations were done at the B3LYP/BS2/CPCM level.
Critical points of all the M–L bonds (in e/a.u.3). The analyses were done at the B3LYP/B2/CPCM level.
Natural population analysis of the key atoms (in e). The analyses were done at the B3LYP/B2/CPCM level.
Article metrics loading...
Full text loading...