Dihydrogen intermolecular contacts in group 13 compounds: H center dot center dot center dot H or E center dot center dot center dot H (E = B, Al, Ga) interactions?

作者：Echeverria Jorge^*; Aullon Gabriel; Alvarez Santiago

来源：Dalton Transactions, 2017, 46(9): 2844-2854.

DOI：10.1039/c6dt02854c

A systematic theoretical analysis of homopolar dihydrogen interactions in group 13 compounds is presented here. Ab initio calculations and structural analysis allow us to demonstrate that interactions involving B-H center dot center dot center dot H-B contacts are comparable in strength to the previously studied C-H center dot center dot center dot H-C ones, yet attractive and important for the stabilization of dimers of large molecules. We have also shown that a polyhedral skeleton enhances the B-H center dot center dot center dot H-B interaction strength with respect to non-polyhedral compounds, and it has also been proven that Al-H center dot center dot center dot H-Al and Ga-H center dot center dot center dot H-Ga interactions can be attractive in some cases. If H center dot center dot center dot E (B, Al and Ga) short contacts are present, the interaction is significantly strengthened, especially for Al and Ga. In general, H center dot center dot center dot H interactions combined with associated H center dot center dot center dot E (B, Al and Ga) short contacts are responsible for the stability of a large number of dimers of group 13 compounds and may play an important role in the packing of their crystal structures.

• 出版日期2017