Chapter 16
Following Halogen Bonds Formation
with Bader’s Atoms-in-Molecules Theory
Vincent Tognetti and Laurent Joubert
Abstract In this chapter. we will show how Bader’s atoms-in-molecules theory
enables to unravel the main physicochemical factors that drive the formation of
halogen bonds, which are intriguing and fascinating noncovalent interactions at
work as well as in crystals, biological and chemical systems, and which have found
numerous applications in, among other fields, drug design and supramolecular
chemistry. In particular, the use of Pendás and coworkers’ interacting quantum
atoms scheme will cast the light on the nature of such interactions (more or less
electrostatic, more or less covalent) and will provide useful hints to account for the
existence or absence of energy minima in the corresponding potential energy surface. Importantly, such a rationalizing approach can be carried out whatever the
system and also possesses predictive power.
Keywords Halogen bonds Á Bader’s atoms-in-molecules theory Á Energy
decomposition Á Interacting quantum atoms scheme Á Electrostatic interactions Á
Electronic quantum exchange
16.1 Introduction
Halogen bonds [1–7] have generated for the last years a considerable amount of
experimental and theoretical works because they are ubiquitous in biology (involved
in molecular folding, ligand binding) [8–15], material science (in particular in crystal
engineering, supramolecular scaffolds) [16–24], nanoparticles chemistry [25],
organo- and organometallics catalysis [26–38], the number of their applications being
V. Tognetti (&) Á L. Joubert (&)
Normandy University, COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen,
CNRS, 1 rue Tesniére, 76821 Cedex, Mont St Aignan, France
e-mail: vincent.tognetti@univ-rouen.fr
L. Joubert
e-mail: laurent.joubert@univ-rouen.fr
© Springer International Publishing Switzerland 2016
R. Chauvin et al. (eds.), Applications of Topological Methods
in Molecular Chemistry, Challenges and Advances in Computational
Chemistry and Physics 22, DOI 10.1007/978-3-319-29022-5_16
435
Following Halogen Bonds Formation
with Bader’s Atoms-in-Molecules Theory
Vincent Tognetti and Laurent Joubert
Abstract In this chapter. we will show how Bader’s atoms-in-molecules theory
enables to unravel the main physicochemical factors that drive the formation of
halogen bonds, which are intriguing and fascinating noncovalent interactions at
work as well as in crystals, biological and chemical systems, and which have found
numerous applications in, among other fields, drug design and supramolecular
chemistry. In particular, the use of Pendás and coworkers’ interacting quantum
atoms scheme will cast the light on the nature of such interactions (more or less
electrostatic, more or less covalent) and will provide useful hints to account for the
existence or absence of energy minima in the corresponding potential energy surface. Importantly, such a rationalizing approach can be carried out whatever the
system and also possesses predictive power.
Keywords Halogen bonds Á Bader’s atoms-in-molecules theory Á Energy
decomposition Á Interacting quantum atoms scheme Á Electrostatic interactions Á
Electronic quantum exchange
16.1 Introduction
Halogen bonds [1–7] have generated for the last years a considerable amount of
experimental and theoretical works because they are ubiquitous in biology (involved
in molecular folding, ligand binding) [8–15], material science (in particular in crystal
engineering, supramolecular scaffolds) [16–24], nanoparticles chemistry [25],
organo- and organometallics catalysis [26–38], the number of their applications being
V. Tognetti (&) Á L. Joubert (&)
Normandy University, COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen,
CNRS, 1 rue Tesniére, 76821 Cedex, Mont St Aignan, France
e-mail: vincent.tognetti@univ-rouen.fr
L. Joubert
e-mail: laurent.joubert@univ-rouen.fr
© Springer International Publishing Switzerland 2016
R. Chauvin et al. (eds.), Applications of Topological Methods
in Molecular Chemistry, Challenges and Advances in Computational
Chemistry and Physics 22, DOI 10.1007/978-3-319-29022-5_16
435