Structural and spectral properties of tartrato complexes of vanadium(V) from quantum chemical calculations
Structural and spectral properties of three complex anions of vanadium(V) with tartrato ligands were theoretically studied by all-electron DFT calculations employing various functionals, such as BP86, BLYP, B3LYP, BHHLYP, and the M06-family. Results were statistically evaluated, with the aim to find a reliable, fairly accurate, and yet computationally efficient combination of methods and basis sets to be used in computational chemistry of vanadium(V) complex anions at even larger scale. Subsequent vibrational analysis based upon BP86 and B3LYP data provided a fair agreement with the experimental vibrational spectra. Additionally, the absorption UV–Vis and the electronic circular dichroism spectra of studied compounds were simulated via time-dependent density functional theory calculations with the long-range corrected functionals (CAM-B3LYP, LC- ω PBE, and ω B97XD). Finally, the 51V NMR chemical shifts were calculated using the GIAO approach at the B3PW91 level. The solvent effect was simulated within the PCM model. Where available, the calculated spectral properties were compared with experimental data.
KeywordsVanadium(V) complexes Tartrato ligand DFT calculations Spectral properties Chirality
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