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  • Title: On the correlation between bond-length change and vibrational frequency shift in halogen-bonded complexes.
    Author: Wang W, Zhang Y, Ji B, Tian A.
    Journal: J Chem Phys; 2011 Jun 14; 134(22):224303. PubMed ID: 21682510.
    Abstract:
    The C-Hal (Hal = Cl, Br, or I) bond-length change and the corresponding vibrational frequency shift of the C-Hal stretch upon the C-Hal···Y (Y is the electron donor) halogen bond formation have been determined by using density functional theory computations. Plots of the C-Hal bond-length change versus the corresponding vibrational frequency shift of the C-Hal stretch all give straight lines. The coefficients of determination range from 0.94366 to 0.99219, showing that the correlation between the C-Hal bond-length change and the corresponding frequency shift is very good in the halogen-bonded complexes. The possible effects of vibrational coupling, computational method, and anharmonicity on the bond-length change-frequency shift correlation are discussed in detail.
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