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Structural and spectral properties of tartrato complexes of vanadium(V) from quantum chemical calculations

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Abstract

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-ωPBE, and ωB97XD). 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.

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Acknowledgments

We thank Peter Schwendt for prompting this work. JN appreciates a long-term friendship with Péter Surján whom we dedicate this work on the occasion of his 60th birthday, and who started his scientific carrier by calculating the rotatory strengths [64]. This work has been supported by the Grant Agency of the Ministry of Education of the Slovak Republic and Slovak Academy of Sciences VEGA project no. 1/0336/13 as well as by the Slovak Research and Development Agency (APVV-0510-12). Calculations were performed in the Computing Center of the Slovak Academy of Sciences using the supercomputing infrastructure acquired in project ITMS 26230120002 and 26210120002 supported by the Research & Development Operational Programme funded by the ERDF.

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Authors and Affiliations

  1. Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University, Ilkovičova 6, 84215, Bratislava, Slovakia

    Gabriela Orešková, Lukáš Krivosudský, Ján Šimunek & Jozef Noga

  2. Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 84536, Bratislava, Slovakia

    Jozef Noga

  3. Computing Centre, Slovak Academy of Sciences, Dúbravská cesta 9, 84535, Bratislava, Slovakia

    Jozef Noga

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  1. Gabriela Orešková
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  2. Lukáš Krivosudský
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  3. Ján Šimunek
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  4. Jozef Noga
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Correspondence to Jozef Noga.

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Published as part of the special collection of articles “Festschrift in honour of P. R. Surjan”.

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Orešková, G., Krivosudský, L., Šimunek, J. et al. Structural and spectral properties of tartrato complexes of vanadium(V) from quantum chemical calculations. Theor Chem Acc 134, 116 (2015). https://doi.org/10.1007/s00214-015-1719-2

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