ArticleJACS Au2024
Hydrogen Bond Blueshifts in Nitrile Vibrational Spectra Are Dictated by Hydrogen Bond Geometry and Dynamics.
Article in JACS Au, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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Who cites it
5 citing papers in PubMed.
- Far-field single-molecule vibrational spectroscopy and imaging.Chemical science · 2026Review
- Isocyanides Versus Nitriles: Divergent Hydrogen Bonding Behavior Driven by the Balance Between Dispersive and Electrostatic Forces.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- Electrostatic atlas of non-covalent interactions built into metal-organic frameworks.Nature chemistry · 2025Article
- Nonclassical Crystallization of the L‑Tartrate Salt of Cyamemazine.Crystal growth & design · 2025Article
- Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C-H Bond in Solvation Environments.Journal of the American Chemical Society · 2025Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
Vibrational Stark effect (VSE) spectroscopy has become one of the most important experimental approaches to determine the strength of noncovalent, electrostatic interactions in chemistry and biology and to quantify their influence on structure and reactivity. Nitriles (C≡N) have been widely used as VSE probes, but their application has been complicated by an anomalous hydrogen bond (HB) blueshift which is not encompassed within the VSE framework. We present an empirical model describing the anomalous HB blueshift in terms of H-bonding geometry, i.e., as a function of HB distance and angle with respect to the C≡N group. This model is obtained by comparing vibrational observables from density functional theory and electrostatics from the polarizable AMOEBA force field, and it provides a physical explanation for the HB blueshift in terms of underlying multipolar and Pauli repulsion contributions. Additionally, we compare predicted blueshifts with experimental results and find our model provides a useful, direct framework to analyze HB geometry for rigid HBs, such as within proteins or chemical frameworks. In contrast, nitriles in highly dynamic H-bonding environments like protic solvents are no longer a function solely of geometry; this is a consequence of motional narrowing, which we demonstrate by simulating IR spectra. Overall, when HB geometry and dynamics are accounted for, an excellent correlation is found between observed and predicted HB blueshifts. This correlation includes different types of nitriles and HB donors, suggesting that our model is general and can aid in understanding HB blueshifts wherever nitriles can be implemented.
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Registered trials
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