The borazine dimer: the case of a dihydrogen bond competing with a classical hydrogen bond.

Dimers of borazine were studied using matrix isolation infrared spectroscopy and ab initio quantum chemical calculations. Computations were performed at the MP2 and M06-2X levels of theory using the 6-311++G(d,p) and aug-cc-pVDZ basis sets for the various homodimers. At both levels of theory, an aligned stacked structure was found to be the global minimum, which was nearly isoenergetic to a parallel displaced structure.

Hydrogen-Bonded Complexes of Phenylacetylene-Acetylene: Who is the Proton Donor?

Hydrogen-bonded complexes of C2H2 and phenylacetylene (PhAc) were studied using matrix isolation infrared spectroscopy and quantum chemical computations. Both C2H2 and PhAc, being potential proton donors, the question arises as to which of the two species would be the proton donor in the PhAc-C2H2 complex; a question that this work primarily addresses. The molecular structures, vibrational frequencies, and interaction energies of the PhAc-C2H2 complexes were calculated at the M06-2X and MP2 levels of theory, employing both 6-311++G(d,p) and aug-cc-pVDZ basis sets.