Weak energetic effects between halogen and hydrogen bonds in crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules: A computational study

The interplay between halogen and hydrogen bonds in certain crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules has been investigated by means of the DFT/M05-2x method. Very weak energetic effects are observed in the studied complexes, which indicates that the two kinds of noncovalent interactions have some additive aspects. These effects have been fully examined by the geometric and energetic features of the complexes.