Reliable Comparison of Pnicogen, Chalcogen, and Halogen Bonds in Complexes of 6-OXF₂-Fulvene (X = As, Sb, Se, Te, Be, I) With Three Electron Donors.

ABSTRACT: The pnicogen, chalcogen, and halogen bonds between 6-OXF₂-fulvene (X = As, Sb, Se, Te, Br, and I) and three nitrogen-containing bases (FCN, HCN, and NH₃) are compared. For each nitrogen base, the halogen bond is strongest, followed by the pnicogen bond, and the chalcogen bond is weakest. For each type of bond, the binding increases in the FCN < HCN < NH₃ pattern. Both FCN and HCN engage in a bond with comparable strengths and the interaction energies of most bonds are < -6 kcal/mol. However, the strongest base NH₃ forms a much more stable complex, particularly for the halogen bond with the interaction energy going up to -18 kcal/mol. For the same type of interaction, its strength increases as the mass of the central X atom increases. These bonds

SUBMITTER: Liu N 

PROVIDER: S-EPMC7793776 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature