Dual function of the boron center of BH(CO)2/BH(N2)2 in halogen- and triel-bonded complexes with hypervalent halogens
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Updated: Feb 8, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Wenbo Dong1, Yanqing Wang1, Xin Yang1
1The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People's Republic of China.
Abstract:
The complexes between BH(CO)2/BH(N2)2 and XF3/XF5 are stabilized by a halogen bond and a triel bond. The MEP analyses of BH(CO)2/BH(N2)2 indicate that there are both a region with negative MEPs on the B atom in the vertical direction of the molecular plane and a σ-hole at the B-H bond end. Therefore, the boron atom in BH(CO)2/BH(N2)2 plays a dual role of a Lewis base and an acid in the halogen bond and triel bond, respectively. The halogen and triel bonds are stronger in order of IF3< BrF3< ClF3, IF5< BrF5< ClF5, and BH(CO)2< BH(N2)2 in most complexes. These complexes have large stability since the interaction energy varies from -5 to -115 kcal/mol. The halogen bond belongs to a covalent interaction or a partially covalent interaction in most complexes. The subsystems in these complexes have prominent deformation, accompanied with big charge transfer and large polarization.
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