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Influence of halogens on organometallic open pentadienyl lanthanum complexes XLa(C5H7)2 (X = H, F–I)

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Abstract

The electron and structural understanding of metal-coordinated pentadienyl ligands is essential for their subsequent use in different areas of chemistry, especially in the area of organometallic chemistry. Thus, in this work we have analyzed in gas-phase the influence of group 17 elements in complexes formed with the lanthanum atom and the open pentadienyl ligand, XLa(C5H7)2, where X = H, F, Cl, Br, and I. The results, using density functional theory (PBE0/def2-TZVP) and NBO analysis, suggest that all carbon atoms of both ligands are η5 coordinated to the lanthanum atom, and X atoms play a very important role in affecting the electron transfer from the ligands to the central atom due to their electronegativity. In addition, the NBO analysis and the geometry of each structure suggest that the atoms that contribute the most as charge donors to the lanthanum atom are those at the center of the pentadienyl ligand. Energies were computed with the domain based local pair-natural orbital coupled-cluster (DLPNO-CCSD(T)) method.

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Acknowledgements

The authors would like to thank the Laboratory of Computational Chemistry located at the Centro de Investigación en Materiales Avanzados, S. C., Unidad Monterrey (Advanced Materials Research Center S. C., Monterrey) for the computation time needed to carry out this work.

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Authors and Affiliations

  1. División de Estudios de Posgrado e Investigación, Tecnológico Nacional de México, Instituto Tecnológico de Conkal, Km 16.3 Antigua Carretera Mérida-Motul, 97345, Conkal, Yucatán, Mexico

    Kati Medina-Dzul, Sharity Molares-Meza & Carlos J. Alvarado-López

  2. Centro de Investigación en Materiales Avanzados, S. C., Alianza Norte 202, PIIT, Carretera Monterrey-Aeropuerto Km. 10, 66628, Apodaca, Nuevo León, Mexico

    Andrés Garay-Tapia & Mario Sánchez

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  1. Kati Medina-Dzul
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  2. Sharity Molares-Meza
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  3. Andrés Garay-Tapia
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  4. Carlos J. Alvarado-López
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Correspondence to Mario Sánchez.

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Medina-Dzul, K., Molares-Meza, S., Garay-Tapia, A. et al. Influence of halogens on organometallic open pentadienyl lanthanum complexes XLa(C5H7)2 (X = H, F–I). Monatsh Chem 151, 1525–1531 (2020). https://doi.org/10.1007/s00706-020-02682-7

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  • DOI: https://doi.org/10.1007/s00706-020-02682-7

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