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Bonding analysis of planar hypercoordinate atoms via the generalized BLW-LOL

Authors

  • Laetitia Bomble,

    1. Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
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  • Stephan N. Steinmann,

    1. Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
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  • Nancy Perez-Peralta,

    1. Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
    2. Centro de Investigación en Materiales Avanzados, S.C. Alianza Norte 202, PIIT, Carretera Monterrey-Aeropuerto Km. 10, Apodaca, NL, Mexico
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  • Gabriel Merino,

    Corresponding author
    • Departamento de Física Aplicada, Centro de Investigación de Estudios Avanzados, Mérida, Yucatán, Mexico
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  • Clemence Corminboeuf

    Corresponding author
    • Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
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E-mail: gmerino@mda.cinvestav.mxclemence.corminboeuf@epfl.ch

Abstract

The multicenter bonding pattern of the intriguing hexa-, hepta-, and octacoordinate boron wheel series (e.g., math formula, math formula, math formula, and SiB8 as well as the experimentally detected math formula isomer) is revised using the block-localized wave function analyzed by the localized orbital locator (BLW-LOL). The more general implementation of BLW combined with the LOL scalar field is not restricted to the analysis of the out-of-plane π-system but can also provide an intuitive picture of the σ-radial delocalization and of the role of the central atom. The results confirm the presence of a π-ring current pattern similar to that of benzene. In addition, the LOLπ isosurfaces along with the maximum intensity in the  ΔLOL profiles located above and below the ring suggest that the central atom plays a minor role in the π-delocalized bonding pattern. Finally, the analysis of the σ-framework in these boron wheels is in line with a moderated inner cyclic rather than disk-type delocalization. © 2013 Wiley Periodicals, Inc.

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