Chemical Physics Letters, Vol.622, 42-44, 2015
Comment on "Destabilization of the halogen bond in complexes of protonated NCX (X= F, Cl, Br) molecules" [Chem. Phys. Lett. 603 (2014) 37-40]
A computational study at various levels of theory was undertaken for protonated NCX (X = F, Cl, Br) complexes, which were previously characterized using the MP216-311++G(d,p) procedure. It is shown that the apparent destabilization of the halogen bond in some of these complexes is due to a basis set deficiency. The protonated species were re-optimized at MP216-311++G(2df,2pd) and found to be more strongly bound than their unprotonated counterparts. These new results suggest that only H+NCF center dot center dot center dot F may be considered to be destabilized, since no local minimum was found. (C) 2015 Elsevier B.V. All rights reserved.