Double Lump-Hole Interaction Between Halogen Atoms.

DARÍO J. R. DUARTE; NÉLIDA M. PERUCHENA; IBON ALKORTA

Santiago de Chile

Congreso; 10th Congress of the World Association of Theoretical and Computational Chemists WATOC 2014; 2014

In this paper a theoretical study have been carried out to investigate the nature of the unusual halogen-halogen contacts in the complexes R-X1···X2-R (with R= -H, -Cl, -F and X1=X2= Cl, Br, I). QTAIM analyses have been used to characterize X···X interactions. Formation of the unusual X···X interactions leads to a significant increase of electron charge density in the bonding region between the two halogen atoms. The geometry and stability of these complexes is mainly due to electrostatic interactions and charge transfer lump(X1)→hole(X2) and lump(X2)→hole(X1). These findings suggest that the electrostatic interactions and the charge transfer play a substantial role in determining the optimal geometry of these complexes, like in conventional halogen bonds.