title: On the correlation between bond-length change and vibrational frequency shift in halogen-bonded complexes.
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.
authors.affiliation: College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471022, China. wzwanglab@yahoo.com
authors.forename: Weizhou
authors.initials: W
authors.lastname: Wang
authors.forename: Yu
authors.initials: Y
authors.lastname: Zhang
authors.forename: Baoming
authors.initials: B
authors.lastname: Ji
authors.forename: Anmin
authors.initials: A
authors.lastname: Tian