Abstract
MP2/aug-cc-pVTZ calculations were performed on complexes of boron and aluminum trihydrides and trihalides with hydrogen cyanide (ZH3 -NCH and ZX3 -NCH; Z=B, Al; X=F, Cl). The complexes are linked through the B⋅⋅⋅N and Al⋅⋅⋅N interactions, which are named as triel bonds and which are classified as π-hole bonds. It was found that they possess numerous characteristics of typical covalent bonds, since they are ruled mainly by processes of the electron charge shift from the Lewis base to the Lewis acid unit. Other configurations of the ZH3 -NCH and ZX3 -NCH complexes linked by the dihydrogen, hydrogen, and halogen bonds were found. However, these interactions are much weaker than the corresponding π-hole bonds. The quantum theory of atoms in molecules and the natural bond orbital approaches were applied to characterize the complexes and interactions analyzed. The crystal structures of triel trihydrides and triel trihalides were also analyzed for comparison with the results of calculations.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
