Role of the electrostatic interactions in the changes in the CN stretching frequency of benzonitrile interacting with hydrogen-bond donating molecules
Journal of Molecular Liquids, 2022, Volume 362, 119714.
An electrostatic interaction model of the vibrational frequency changes occurring upon intermolecular interactions is developed for the C=N stretching mode of benzonitrile. The model encompasses both the cases of interaction with hydrogen-bonding solvent and uniform electric field. In the latter case, the model parameters are consistent with known vibrational properties of the mode. In the former case, the frequency changes are correlated to some intermolecular structural properties, and the good perfor-mance of the model indicates that those structural properties modulate the frequency through electro-static interactions. On the basis of this, the spatially localized nature of the intermolecular interactions giving rise to the frequency variation observed in solutions is discussed.(c) 2022 Elsevier B.V. All rights reserved.
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