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Evidence of a long C-C attractive interaction in cerussite mineral: QTAIM and ELF analyses

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Abstract

Cerussite, an orthorhombic lead carbonate mineral, has a structure and physical properties that cannot be understood merely in terms of ionic anion-cation interactions. The nature of the chemical bonding in cerussite is analyzed by means of the quantum theory of atoms in molecules (QTAIM) and the analysis of the electron localization function (ELF). A long C-C attractive interaction (3.077 Å) along the c axis of the cerussite structure is evidenced by the presence of bond critical points between the C atoms of the CO3 2− molecular groups. It is proposed that the Pb-O interactions, which are mostly ionic in nature, disturb the structure of the CO3 2− molecular groups and promote their interaction along the c axis. The importance of this long-range interaction in the high-pressure crystal chemistry of carbonate minerals and in the explanation of some crystal growth features observed for orthorhombic carbonates is also discussed in this work.

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Acknowledgments

This research was supported by grants P11-RNM-7067 (Junta de Andalucía- C.E.I.C.-S.G.U.I.T.) and CGL-2012-32169 (DGICYT), and by research group RNM-179 (Junta de Andalucía). IV also thanks the CSIRC of the University of Granada for providing computing time. Mr. David Nesbitt revised the English version of the manuscript.

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Authors and Affiliations

  1. Grupo de Modelización y Diseño Molecular, Departamento de Química Orgánica, Facultad de Ciencias, Universidad de Granada, 18071, Granada, Spain

    Isaac Vidal

  2. Apoyo a la Docencia - Centro de Servicios de Informática y Redes de Comunicaciones, Universidad de Granada, 18071, Granada, Spain

    Isaac Vidal

  3. Departamento de Mineralogía y Petrología, Facultad de Ciencias, Universidad de Granada, 18071, Granada, Spain

    Antonio Sánchez Navas

  4. Instituto Andaluz de Ciencias de la Tierra, CSIC. Avda. de Las Palmeras n 4, 18100, Armilla, Granada, Spain

    Antonio Sánchez Navas

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  1. Isaac Vidal
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Correspondence to Isaac Vidal.

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This paper belongs to Topical Collection QUITEL 2013

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Vidal, I., Navas, A.S. Evidence of a long C-C attractive interaction in cerussite mineral: QTAIM and ELF analyses. J Mol Model 20, 2425 (2014). https://doi.org/10.1007/s00894-014-2425-z

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  • DOI: https://doi.org/10.1007/s00894-014-2425-z

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