Assessment of density functional methods for the study of vanadium and rhenium complexes with thiolato ligands

Rhenium(V) oxocomplexes incorporating 2-(2H-benzotriazol-2-yl)-4,6-di-tert-pentylphenolate ligand: X-ray studies, spectroscopic characterization and DFT calculations

“…The Re-N distance is also sufficiently reproduced with deviation of 0.033 Å . For Re-Br and Re-P bond lengths the errors are larger (from 0.063 to 0.102 Å ), but similar overestimation has been observed previously [24,25]. It may come from the basis sets which are approximated to a certain extent or may indicate the influence of the crystal packing on the values of the experimental bond lengths.…”

“…It meets with the requirements of being accurate, easy to use and fast enough to allow the study of relatively large molecules of transition metal complexes [23]. Gancheff and co-workers [24,25] have performed extended tests of the ability of different DFT methods, including B3LYP with LANL2DZ basis set, for rhenium compounds in a geometry optimization and calculation of spectral properties. Although LANL2DZ is not a very extended basis set, its use with B3LYP has shown to be sufficient for the geometry optimization and calculation of spectral properties.…”

Novel p-tolylimido rhenium(V) complexes incorporating quinoline-2-carboxylate ion – Synthesis, X-ray studies, spectroscopic characterization and DFT calculations

“…The other Re-N bond lengths are also sufficiently reproduced with deviations of +0.043 and 0.039 Å for 1a and 1b. For Re-Cl and Re-P bond lengths the errors are larger (from 0.040 to 0.093 Å), but similar overestimation has been observed previously [10,11]. It may come from the basis sets which are approximated to a certain extent or may indicate the influence of the crystal packing on the values of the experimental bond lengths.…”

“…Although LANL2DZ is not a very extended basis set, its use with B3LYP has shown to be sufficient for the geometry optimization and calculation of spectral properties. It gives good agreement with the experimental data and its use is justified in the case of large molecules [10,11].…”

Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of novel mononuclear Re(V) complex with imidazole-derived ligand

“…The Re-N and Re-O hmbzim distances are also sufficiently reproduced with deviations of + 0.035 and 0.051 Å, respectively. For Re-Br and Re-P bond lengths the errors are larger (from 0.048 to 0.078 Å), but similar overestimation has been observed previously [27]. It may come from the basis sets which are approximated to a certain extent or may indicate the influence of the crystal packing on the values of the experimental bond lengths.…”