IRMPD Spectroscopy of Homo- and Heterochiral Asparagine Proton-Bound Dimers in the Gas Phase

[Image: see text] We investigate gas-phase structures of homo- and heterochiral asparagine proton-bound dimers with infrared multiphoton 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...

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Detalles Bibliográficos
Autores principales: Andersson, Åke, Poline, Mathias, Houthuijs, Kas J., van Outersterp, Rianne E., Berden, Giel, Oomens, Jos, Zhaunerchyk, Vitali
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8419839/
https://www.ncbi.nlm.nih.gov/pubmed/34428065
http://dx.doi.org/10.1021/acs.jpca.1c05667
Descripción
Sumario:[Image: see text] We investigate gas-phase structures of homo- and heterochiral asparagine proton-bound dimers with infrared multiphoton 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.

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