Electron density Laplacian and halogen bonds
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1685-8 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1685-8 | ||
| 245 | 0 | 0 | |a Electron density Laplacian and halogen bonds |h [Elektronische Daten] |c [Vincent Tognetti, Laurent Joubert] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Electron density Laplacian |2 nationallicence | |
| 690 | 7 | |a Halogen bonds |2 nationallicence | |
| 690 | 7 | |a σ-Holes |2 nationallicence | |
| 690 | 7 | |a Lump-hole interactions |2 nationallicence | |
| 690 | 7 | |a Bader's atoms-in-molecules theory |2 nationallicence | |
| 690 | 7 | |a Interacting quantum atoms |2 nationallicence | |
| 700 | 1 | |a Tognetti |D Vincent |u Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821, Mont St Aignan Cedex, France |4 aut | |
| 700 | 1 | |a Joubert |D Laurent |u Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821, Mont St Aignan Cedex, France |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/7(2015-07-01), 1-10 |x 1432-881X |q 134:7<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1685-8 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1685-8 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Tognetti |D Vincent |u Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821, Mont St Aignan Cedex, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Joubert |D Laurent |u Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821, Mont St Aignan Cedex, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/7(2015-07-01), 1-10 |x 1432-881X |q 134:7<1 |1 2015 |2 134 |o 214 | ||