On the correlation between bond-length change and vibrational frequency shift in halogen-bonded complexes |
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Authors: | Wang Weizhou Zhang Yu Ji Baoming Tian Anmin |
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Affiliation: | College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471022, China. wzwanglab@yahoo.com |
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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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