The role of acetonitrile in the direct synthesis of hydrogen peroxide over palladium supported by ion-exchange resins

Sandri, F.; Boni, Francesco De; Marelli, M.; Sedona, Francesco; Causin, Valerio; Centomo, Paolo; Zecca, Marco

doi:10.1016/j.catcom.2022.106585

Catalysis Communications

2023

DOI: 10.1016/j.catcom.2022.106585

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The role of acetonitrile in the direct synthesis of hydrogen peroxide over palladium supported by ion-exchange resins

F. Sandri

Francesco De Boni

M. Marelli³

et al.

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2024

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Cited by 2 publications

References 76 publications

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Blueshift of the CN stretching vibration of acetonitrile in solution: computational and experimental study

Muniz‐Miranda,

Pedone,

Menziani

2024

J Comput Chem

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Acetole, a polar molecule that cannot form hydrogen bonds on its own, interacts with solvent molecules mainly through the lone pair of its nitrogen atom and the π electrons of its CN triple bond. Interestingly, acetonitrile exhibits an unexpected strengthening of the triple bond's force constant in an aqueous environment, leading to an upshift (blueshift) in the corresponding stretching vibration: this effect contrasts with the usual consequence of hydrogen bonding on the vibrational frequencies of the acceptor groups, that is, frequency redshift. This investigation elucidates this phenomenon using Raman spectroscopy to examine the behavior of acetonitrile in organic solvent, water, and silver ion aqueous solutions, where an even more pronounced upshift is observed. Raman spectroscopy is particularly well suited for analyzing aqueous solutions due to the minimal scattering effect of water molecules across most of the vibrational spectrum. Computational approaches, both static and dynamical, based on Density Functional Theory and hybrid functionals, are employed here to interpret these findings, and accurately reproduce the vibrational frequencies of acetonitrile in different environments. Our calculations also allow an explanation for this unique behavior in terms of electric charge displacements. On the other hand, the study of the interaction of acetonitrile with water molecules and metal ions is relevant for the use of this molecule as a solvent in both chemical and pharmaceutical applications.

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Blueshift of the CN stretching vibration of acetonitrile in solution: computational and experimental study

Muniz‐Miranda,

Pedone,

Menziani

2024

J Comput Chem

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Radical reactivity of mesoporous sulfonic polydivinylbenzene as the catalytic support in the direct synthesis of hydrogen peroxide and its role in the formation of palladium hydrides

Sandri,

Danieli,

Guarise

et al. 2024

Applied Catalysis A: General

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The role of acetonitrile in the direct synthesis of hydrogen peroxide over palladium supported by ion-exchange resins

Cited by 2 publications

References 76 publications

Blueshift of the CN stretching vibration of acetonitrile in solution: computational and experimental study

Blueshift of the CN stretching vibration of acetonitrile in solution: computational and experimental study

Radical reactivity of mesoporous sulfonic polydivinylbenzene as the catalytic support in the direct synthesis of hydrogen peroxide and its role in the formation of palladium hydrides

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