Abundance and Strength of M-H center dot center dot center dot H-C (M = Al, Ga, In) Dihydrogen Bonds

作者：Echeverria Jorge^*

来源：Crystal Growth & Design, 2017, 17(4): 2097-2103.

DOI：10.1021/acs.cgd.7b00069

Dihydrogen bonds involving carbon and metals of. group 113, M-H center dot center dot center dot H-C (M = Al, Ga, In), were analyzed theoretically. A structural survey of the Cambridge Structural Database revealed the surprising abundance of these interactions in the, solid state, where they are often accompanied by weaker C-H center dot center dot center dot H-C homopolar contacts. Furthermore, cooperative effects were observed to reinforce both interactions in the case of bifurcated short contacts. To study the energetics of the interaction, a comprehensive computational benchmarking was first carried out to find the most suitable calculation method. Dispersion corrected functionals (DFT-D) give good results in terms of both intermolecular distance and binding energies. Interaction energies were then calculated for systems involving terminal and bridging hydrogen atoms, obtaining values in the range 1-2.5 kJ/mol. For dimers of Lewis acid-base adducts, binding energies increase up to 10 kJ/mol per H center dot center dot center dot H contact due to the redistribution of the electron density of the monomers, enhancement of the electrostatic character of the interacting unit. which eventually leads to an

• 出版日期2017-4