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IRMPD Spectroscopy of Homo- and Heterochiral Asparagine Proton-Bound Dimers in the Gas Phase
Stockholm University, Faculty of Science, Department of Physics.
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Number of Authors: 72021 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 125, no 34, p. 7449-7456Article in journal (Refereed) Published
Abstract [en]

We investigate gas-phase structures of homo- and heterochiral asparagine proton-bound dimers with infrared multi-photon dissociation (IRMPD) spectroscopy and quantum-chemical calculations. Their IRMPD spectra are recorded at room temperature in the range of 500-1875 and 3000-3600 cm(-1). Both varieties of asparagine dimers are found to be charge-solvated based on their IRMPD spectra. The location of the principal intramolecular H-bond is discussed in light of harmonic frequency analyses using the B3LYP functional with GD3BJ empirical dispersion. Contrary to theoretical analyses, the two spectra are very similar.

Place, publisher, year, edition, pages
2021. Vol. 125, no 34, p. 7449-7456
Keywords [en]
Chemical structure, Energy, Molecular structure, Monomers, Oligomers
National Category
Chemical Sciences Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-197967DOI: 10.1021/acs.jpca.1c05667ISI: 000693398500012PubMedID: 34428065OAI: oai:DiVA.org:su-197967DiVA, id: diva2:1604824
Available from: 2021-10-21 Created: 2021-10-21 Last updated: 2022-03-23Bibliographically approved

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Poline, MathiasHouthuijs, Kas J.Berden, GielOomens, JosZhaunerchyk, Vitali

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Poline, MathiasHouthuijs, Kas J.Berden, GielOomens, JosZhaunerchyk, Vitali
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