Frequency Shifts and Noncoincidence Effect of the CN Stretching Modes and the Solvation Structures of Acetonitrile Electrolyte Solutions.

Miyu Hirose, Yukichi Kitamura, Hideaki Shirota, Hajime Torii

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Article in The journal of physical chemistry. B, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

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4 authors.

Miyu HiroseApplied Chemistry and Biochemical Engineering Course, Department of Engineering, Graduate School of Integrated Science and Technology, Shizuoka University, 3-5-1 Johoku, Chuo-ku, Hamamatsu 432-8561, Japan.

Yukichi KitamuraApplied Chemistry and Biochemical Engineering Course, Department of Engineering, Graduate School of Integrated Science and Technology, Shizuoka University, 3-5-1 Johoku, Chuo-ku, Hamamatsu 432-8561, Japan.

Hideaki ShirotaDepartment of Chemistry, Chiba University, 1-33 Yayoi, Inage-ku, Chiba 263-8522, Japan.ORCID 0000-0002-5671-4649

Hajime ToriiApplied Chemistry and Biochemical Engineering Course, Department of Engineering, Graduate School of Integrated Science and Technology, Shizuoka University, 3-5-1 Johoku, Chuo-ku, Hamamatsu 432-8561, Japan.ORCID 0000-0002-6061-9599

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Electrolyte solutions often show characteristic spectral features in their vibrational spectra, and a quantitative analysis of them is a key toward better understanding of the solvation structures and intermolecular interactions based on those spectral features. Here, such an analysis is carried out for the C≡N stretching mode of some electrolyte solutions of acetonitrile. It is found that a negative noncoincidence effect, in which the isotropic Raman component is located at a higher frequency than the anisotropic component, is observed for the band that newly appears upon solvation of salt, and based on a theoretical analysis that refers to quantum chemical calculations and molecular dynamics simulation results, it is shown that this phenomenon arises from the vibrational coupling among the C≡N bonds clustering around each metal ion (Li

Identifiers

PMID40620089

DOI10.1021/acs.jpcb.5c01894

PMCPMC12434666

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