Competition between lone pair-π, halogen-π and triel bonding interactions involving BX (X = F, Cl, Br and I) compounds: an ab initio study.

In this study, the ability of haloborane compounds to establish lone pair-π, halogen-π and triel bond interactions has been evaluated at the RI-MP2/def2-TZVPD level of theory. We have used BX (X = F, Cl, Br and I) compounds as lone pair-π, halogen-π and triel bond donors and ethene, 1,2-difluoroethene and perfluoroethene as models of π-systems. In addition, we have carried out NBO analysis indicating that orbital effects are remarkable contributors to the global stabilization of the noncovalent complexes studied. Finally, we have also used Bader's theory of 'atoms in molecules' to further analyze and characterize the noncovalent interactions described herein. [ABSTRACT FROM AUTHOR]