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Concerted Interaction between Pnicogen and Halogen Bonds in XCl[BOND]FH2P[BOND]NH3 (X=F, OH, CN, NC, and FCC)

Authors

  • Dr. Qing-Zhong Li,

    Corresponding author
    1. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005 (P.R. China)
    • The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005 (P.R. China)
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  • Ran Li,

    1. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005 (P.R. China)
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  • Xiao-Feng Liu,

    1. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005 (P.R. China)
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  • Wen-Zuo Li,

    1. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005 (P.R. China)
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  • Jian-Bo Cheng

    1. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005 (P.R. China)
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Abstract

We analyze the interplay between pnicogen-bonding and halogen-bonding interactions in the XCl[BOND]FH2P[BOND]NH3 (X=F, OH, CN, NC, and FCC) complex at the MP2/aug-cc-pVTZ level. Synergetic effects are observed when pnicogen and halogen bonds coexist in the same complex. These effects are studied in terms of geometric and energetic features of the complexes. Natural bond orbital theory and Bader’s theory of “atoms in molecules” are used to characterize the interactions and analyze their enhancement with varying electron density at critical points and orbital interactions. The physical nature of the interactions and the mechanism of the synergetic effects are studied using symmetry-adapted perturbation theory. By taking advantage of all the aforementioned computational methods, the present study examines how both interactions mutually influence each other.

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