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

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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 SO₄^{2鈭?/sup>): The possibility of anion recognition based on pnicogen bonding}}}}}}

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作者：YiShan Chen ; ^{chenyishan916@163.com" class="auth_mail} ; LiFeng Yao ; XueFei Lin
关键词：Pnicogen bonding ; Anion recognition ; FH2P ; FH2As
刊名：Computational and Theoretical Chemistry
出版年：15 May, 2014
年：2014
卷：1036
期：Complete
页码：44-50
全文大小：1272 K

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 SO₄^{2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 SO₄^{2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.}}}}}}}}}}}}