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The molecular structure of PrI3 and GdI3 as determined by synchronous gas-phase electron diffraction and mass spectrometric experiment assisted by quantum chemical calculations

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Abstract

A gas electron diffraction study of PrI3 and GdI3 has been carried out in combination with mass spectrometric vapour monitoring at 1110(10) K and 1100(10) K, respectively. Up to 3 mol.% of dimeric species was observed in addition to the dominating monomeric molecules. The change of the thermal-averaged r g configuration parameters of the molecules in the series LaI3 → LuI3 reflects the lanthanide contraction. A low value of the shrinkage δ(I···I) even at such a high temperatures may be considered due to vibration effects in molecule whose equilibrium geometric nuclear structure is planar and which correspond to configurationally averaged 4f n electronic state. B3LYP calculations performed in this study with large core potential for lanthanide atoms also resulted in equilibrium geometry of D 3h symmetry. According to the quantum chemical calculations, the potential function the non-planar vibration is essentially anharmonic, which is therefore to be taken into account to correctly describe nuclear dynamics in molecules such as LnI3.

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Acknowledgments

We are grateful for financial support to the Russian–German Cooperation by the Deutsche Forschungsgemeinschaft and Russian Foundation for Basic Research (grants DFG 413 RUS 113/69/0-7 and RFBR 09-03-91341_HHИO_a); EAL thanks Russian Ministry of Education and Science (grant no. П2066).

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Authors and Affiliations

  1. Department of Physical Chemistry, Ivanovo State University, Ermak st. 39, Ivanovo, Russia, 153 025

    Nina I. Giricheva & Elena A. Lapykina

  2. Department of Physics, Ivanovo State University of Chemistry and Technology, Engels av 7, Ivanovo, Russia, 153 000

    Sergey A. Shlykov & Georgiy V. Girichev

  3. Institut für Physikalische und Theoretische Chemie, Universität Tübingen, 72076, Tübingen, Germany

    Heinz Oberhammer

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  1. Nina I. Giricheva
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  2. Sergey A. Shlykov
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  3. Elena A. Lapykina
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  4. Heinz Oberhammer
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  5. Georgiy V. Girichev
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Correspondence to Nina I. Giricheva.

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Giricheva, N.I., Shlykov, S.A., Lapykina, E.A. et al. The molecular structure of PrI3 and GdI3 as determined by synchronous gas-phase electron diffraction and mass spectrometric experiment assisted by quantum chemical calculations. Struct Chem 22, 385–392 (2011). https://doi.org/10.1007/s11224-010-9709-4

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  • DOI: https://doi.org/10.1007/s11224-010-9709-4

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