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IRMPD Spectroscopy of Homo- and Heterochiral Asparagine Proton-Bound Dimers in the Gas Phase.
- Source :
-
The journal of physical chemistry. A [J Phys Chem A] 2021 Sep 02; Vol. 125 (34), pp. 7449-7456. Date of Electronic Publication: 2021 Aug 24. - Publication Year :
- 2021
-
Abstract
- 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 <superscript>-1</superscript> . 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.
Details
- Language :
- English
- ISSN :
- 1520-5215
- Volume :
- 125
- Issue :
- 34
- Database :
- MEDLINE
- Journal :
- The journal of physical chemistry. A
- Publication Type :
- Academic Journal
- Accession number :
- 34428065
- Full Text :
- https://doi.org/10.1021/acs.jpca.1c05667