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Theoretical study of (FH2X)n路Y (X = P and As, n = 1-4, Y = F鈭?/sup>, Cl鈭?/sup>, Br鈭?/sup>, I鈭?/sup>, NO3鈭?/sup> and SO42鈭?/sup>): The possibility of anion recognition based on pnicogen bonding
文摘
The pnicogen-bonding interaction in the (FH2X)n路Y (X = P and As, n = 1-4, Y = F鈭?/sup>, Cl鈭?/sup>, Br鈭?/sup>, I鈭?/sup>, NO3鈭?/sup> and SO42鈭?/sup>) complexes have been investigated by MP2 calculations. The character of pnicogen bonding in the FH2X路Y complexes has been examined by NBO analysis. The results indicate that the anion-binding ability of FH2As is stronger than that of FH2P, and the binding strength of pnicogen-bonding interaction in FH2X路Y complexes is in the sequence of SO42鈭?/sup> > F鈭?/sup> > Cl鈭?/sup> > NO3鈭?/sup> > Br鈭?/sup> > I鈭?/sup>. It is found that the anion-binding strength of pnicogen bonding is comparable to that of hydrogen and halogen bonding employed in the design of anion receptors, and the anion-binding ability of pnicogen bonding can be strengthened through multiple receptor-anion interactions, which suggests that the pnicogen bonding is possible to be employed in the design of anion receptors.
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