Following Halogen Bonds Formation with Bader’s Atoms-in-Molecules Theory

  • Vincent TognettiEmail author
  • Laurent JoubertEmail author
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 22)


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.


Halogen bonds Bader’s atoms-in-molecules theory Energy decomposition Interacting quantum atoms scheme Electrostatic interactions Electronic quantum exchange 



V.T. and L.J. gratefully acknowledge the CRIHAN computational centre for providing computational resources, the Centre National de la Recherche Scientifique (CNRS) for a “Chaire d’Excellence” at the University of Rouen, and the Labex SynOrg (ANR-11-LABX-0029).


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Copyright information

© Springer International Publishing Switzerland 2016

Authors and Affiliations

  1. 1.Normandy University, COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRSCedexFrance

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