caa a22 4500 605487464 CHVBK 20210128100450.0 cr unu---uuuuu 210128e20150701xx s 000 0 eng 10.1007/s00214-015-1685-8 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1685-8 Electron density Laplacian and halogen bonds [Elektronische Daten] [Vincent Tognetti, Laurent Joubert] 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. Springer-Verlag Berlin Heidelberg, 2015 Electron density Laplacian nationallicence Halogen bonds nationallicence σ-Holes nationallicence Lump-hole interactions nationallicence Bader's atoms-in-molecules theory nationallicence Interacting quantum atoms nationallicence Tognetti Vincent Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821, Mont St Aignan Cedex, France aut Joubert Laurent Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821, Mont St Aignan Cedex, France aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/7(2015-07-01), 1-10 1432-881X 134:7<1 2015 134 214 https://doi.org/10.1007/s00214-015-1685-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1685-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Tognetti Vincent Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821, Mont St Aignan Cedex, France aut NATIONALLICENCE 700 1- Joubert Laurent Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821, Mont St Aignan Cedex, France aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/7(2015-07-01), 1-10 1432-881X 134:7<1 2015 134 214