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IR-spectroscopic study of the allyl + NO reaction in helium nanodroplets. | LitMetric

AI Article Synopsis

Article Abstract

The IR-spectrum of the allyl-NO adduct (CH2-CH-CH2-NO) in helium nanodroplets has been recorded in the frequency region 2850-3120 cm(-1). CH2-CH-CH2-NO has been investigated as a prototype of the product of radical-radical reactions at 0.37 K. The product of the reaction, 3-nitroso-1-propene, was formed via the reaction of allyl and NO within the helium droplets. For an assignment we have predicted the conformers of the CH2-CH-CH2-NO using density functional theory (DFT) with a BLYP functional and a TZVPP basis set. By comparison with the experimental spectrum we can show that all three conformers are stabilized in superfluid helium nanodroplets.

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http://dx.doi.org/10.1063/1.4890366DOI Listing

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