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Electron density Laplacian and halogen bonds

Abstract : In this paper, we discuss the physical meaning of the electron density Laplacian values in the valence region of halogen atoms and its relevance for the interpretation of halogen bonds formation. To this aim, formal relationships between Laplacian, electrostatic potential and molecular energies are derived, in particular within the framework of Bader’s atoms-in-molecules theory. Simple one-dimensional models are finally provided to illustrate the semiquantitative usefulness of such tools.
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Contributor : Madeleine ROUX-MERLIN Connect in order to contact the contributor
Submitted on : Friday, February 22, 2019 - 3:32:33 PM
Last modification on : Saturday, June 25, 2022 - 9:52:59 AM



Vincent Tognetti, Laurent Joubert. Electron density Laplacian and halogen bonds. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2015, 134 (7), pp.90. ⟨10.1007/s00214-015-1685-8⟩. ⟨hal-02046173⟩



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