ArticleThe journal of physical chemistry. B2012
Solvent-induced infrared frequency shifts in aromatic nitriles are quantitatively described by the vibrational Stark effect.
Article in The journal of physical chemistry. B, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 30 papers.
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30 citing papers in PubMed.
- Picosecond Stabilization of Transferred Charge Carriers at Plasmonic Metal-Molecule Interfaces.Angewandte Chemie (International ed. in English) · 2026Article
- Frequency Shifts and Noncoincidence Effect of the CN Stretching Modes and the Solvation Structures of Acetonitrile Electrolyte Solutions.The journal of physical chemistry. B · 2025Article
- Ultrafast Coherent Hole Injection at the Interface between CuSCN and Polymer PM6 Using Femtosecond Mid-Infrared Spectroscopy.ACS applied materials & interfaces · 2025Review
- Hydrogen Bond Blueshifts in Nitrile Vibrational Spectra Are Dictated by Hydrogen Bond Geometry and Dynamics.JACS Au · 2024Article
- Environment- and Conformation-Induced Frequency Shifts of C-D Vibrational Stark Probes in NAD(P)H Cofactors.The journal of physical chemistry letters · 2024Article
- An Infrared Nanospectroscopy Technique for the Study of Electric-Field-Induced Molecular Dynamics.Nano letters · 2024Article
- Hole Localization in Bulk and 2D Lead-Halide Perovskites Studied by Time-Resolved Infrared Spectroscopy.Journal of the American Chemical Society · 2024Article
- Nitrile Vibrational Lifetimes as Probes of Local Electric Fields.The journal of physical chemistry letters · 2024Article
- Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide versus Non-Amide Carbonyls.The journal of physical chemistry. B · 2022Article
- A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site.Nature chemistry · 2022Article
- Vibrational Stark Effects: Ionic Influence on Local Fields.The journal of physical chemistry letters · 2022Article
- The Solvation-Induced Onsager Reaction Field Rather than the Double-Layer Field Controls COJACS Au · 2022Article
- IR linewidth and intensity amplifications of nitrile vibrations report nuclear-electronic couplings and associated structural heterogeneity in radical anions.Chemical science · 2021Article
- Twisted Intramolecular Charge Transfer State of a "Push-Pull" Emitter.International journal of molecular sciences · 2020Article
- Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction.Chemical reviews · 2020Review
- Amorphous polymer dynamics and free volume element size distributions from ultrafast IR spectroscopy.Proceedings of the National Academy of Sciences of the United States of America · 2020Article
- Assessing the Location of Ionic and Molecular Solutes in a Molecularly Heterogeneous and Nonionic Deep Eutectic Solvent.The journal of physical chemistry. B · 2020Article
- C-D Vibration at C2 Position of Imidazolium Cation as a Probe of the Ionic Liquid Microenvironment.The journal of physical chemistry. A · 2019Article
- New Insights into Quinine-DNA Binding Using Raman Spectroscopy and Molecular Dynamics Simulations.The journal of physical chemistry. B · 2018Article
- Conformational Heterogeneity and the Affinity of Substrate Molecular Recognition by Cytochrome P450cam.Biochemistry · 2017Article
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3 authors.
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Abstract
The physical properties of solvents strongly affect the spectra of dissolved solutes, and this phenomenon can be exploited to gain insight into the solvent-solute interaction. The large solvatochromic shifts observed for many dye molecules in polar solvents are due to variations in the solvent reaction field, and these shifts are widely used to estimate the change in the dye's dipole moment upon photoexcitation, which is typically on the order of ∼1-10 D. In contrast, the change in dipole moment for vibrational transitions is approximately 2 orders of magnitude smaller. Nonetheless, vibrational chromophores display significant solvatochromism, and the relative contributions of specific chemical interactions and electrostatic interactions are debated, complicating the interpretation of vibrational frequency shifts in complex systems such as proteins. Here we present a series of substituted benzonitriles that display widely varying degrees of vibrational solvatochromism. In most cases, this variation can be quantitatively described by the experimentally determined Stark tuning rate, coupled with a simple Onsager-like model of solvation, reinforcing the view that vibrational frequency shifts are largely caused by electrostatic interactions. In addition, we discuss specific cases where continuum solvation models fail to predict solvatochromic shifts, revealing the necessity for more advanced theoretical models that capture local aspects of solute-solvent interactions.
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