期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 134, 期 7, 页码 -出版社
SPRINGER
DOI: 10.1007/s00214-015-1685-8
关键词
Electron density Laplacian; Halogen bonds; sigma-Holes; Lump-hole interactions; Bader's atoms-in-molecules theory; Interacting quantum atoms
资金
- Centre National de la Recherche Scientifique (CNRS) for a chaire d'excellence at the University of Rouen
- Institut National des Sciences Appliquees (INSA) of Rouen
- University of Rouen
- Labex SynOrg [ANR-11-LABX-0029]
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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