closo-Carboranes as dual CH⋯π and BH⋯π donors: theoretical study and biological significance†
Antonio
Frontera 
a
and
Antonio
Bauzá
*b
a
and
Antonio
Bauzá
*b
Abstract
In this manuscript the ability of closo-carboranes to establish CH⋯π and BH⋯π interactions with several aromatic moieties exhibiting different electronic natures has been evaluated at the PBE0-D3/def2-TZVP level of theory. We have used the three closo isomers (ortho-, meta-, and para-) and benzene, trifluorobenzene and hexafluorobenzene as aromatic systems. Furthermore, we have used Bader's theory of “atoms in molecules” to further describe and characterize the noncovalent interactions described herein from a charge-density perspective. Finally, several biological examples retrieved from the PDB are also included, highlighting the impact of these interactions in the binding affinity of boron tracedrugs.
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