CCL: Help with halogen bonding

Remember atoms are not hard spheres and that Allcock's definition of secondary bonding as rij < (rvdwi + rvdwj) is an arbitrary one based on a very intuitive idea of having these radii as the boundaries of atoms. Such a definition was created to account for intermolecular interactions in the solid state. In short I think you might still call them halogen bonds but at the same time you should perform some population analysis to assess the electron density between the interacting atoms so you know whether or not you have a bond between them.
Some time ago we wrote a paper on the topic.
Barroso-Flores, J. et al J. Organomet. Chem. 689 (2004) 2096-2102 doi:10.1016/j.jorganchem.2004.03.035
Hope this helps


Joaquin Barroso-Flores, Ph. D.
Centro Conjunto de Investigacion en Quimica Sustentable
Instituto de Quimica




De: Mariya al-Rashida maria_al_rashida(!) <owner-chemistry/./>
Para: "Flores, Joaquin Barroso " <joaco_barroso/./>
Enviado: viernes, 14 de mayo, 2010 2:28:21
Asunto: CCL: Help with halogen bonding

Sent to CCL by: "Mariya  al-Rashida" [maria_al_rashida~!]
Hello everyone

Im currently investigating crystal structures of some organic halogen compounds. I'm pretty sure i've come across some "Halogen Bonds" [haolgen bonds are non covalent interactions C-X...Y where X = halogen acting as lewis acceptor and Y = N or O acting lewis base]. What i know from literature, both exp and theoretical is that these interactions are found at distances equal to or slightly shorter than sum of van der wall radii. Whereas i'm getting these interactions at distance which is equal to sum of van der wall radii + 0.1. Does this still count as a halogen bond ??? Or should it be rather a weak type of haolgen bonding?

Also does anyone know of any relavent theoretical literature for halogen bonding

Your comments will be highly apreciated

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