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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer Berlin Heidelberg

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10.1002/chin.199031235

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1432-2234

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Electron density Laplacian and halogen bonds

Authors: Vincent Tognetti Laurent Joubert
Publish Date: 2015/07/04
Volume: 134, Issue: 7, Pages: 90-
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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 atomsinmolecules theory Simple onedimensional models are finally provided to illustrate the semiquantitative usefulness of such toolsThe authors thank the “Centre National de la Recherche Scientifique” CNRS for a “chaire d’excellence” at the University of Rouen the “Institut National des Sciences Appliquées” INSA of Rouen the University of Rouen and the Labex SynOrg ANR11LABX0029 for their partial financial support

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