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

Åke Andersson; Mathias Poline; Kas J. Houthuijs; Rianne E. van Outersterp; Giel Berden; Jos Oomens; Vitali Zhaunerchyk

doi:10.1021/acs.jpca.1c05667

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

Åke Andersson
, Mathias Poline
, Kas J. Houthuijs
, Rianne E. van Outersterp
, Giel Berden
, Jos Oomens
, Vitali Zhaunerchyk^*

^*Corresponding author for this work

Research output: Contribution to Journal › Article › Academic › peer-review

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–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.

Original language	English
Pages (from-to)	7449-7456
Number of pages	8
Journal	The Journal of Physical Chemistry A
Volume	125
Issue number	34
Early online date	24 Aug 2021
DOIs	https://doi.org/10.1021/acs.jpca.1c05667
Publication status	Published - 2 Sept 2021
Externally published	Yes

Funding

This work was supported by the Swedish Research Council (Vetenskapsrådet) through grant no. 2019-04439. The authors are thankful to the FELIX staff for help and assistance in performing the experiment. The authors gratefully acknowledge the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO) for the support of the FELIX laboratory. The research leading to these results has received funding from LASERLAB-EUROPE (grant agreement no. 654148, European Union’s Horizon 2020 research and innovation programme). Calculations were performed with resources at the Chalmers Centre for Computational Science and Engineering (C3SE) provided by the Swedish National Infrastructure for Computing (SNIC).

Funders	Funder number
???publication-publication-funding-organisation-not-added???	654148
Vetenskapsrådet	2019-04439

Access to Document

10.1021/acs.jpca.1c05667

Persistent URL (handle)

Persistent link

Cite this

@article{717d0eb987df478482accfba6f98f4ee,

title = "IRMPD Spectroscopy of Homo- and Heterochiral Asparagine Proton-Bound Dimers in the Gas Phase",

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–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.",

author = "{\AA}ke Andersson and Mathias Poline and Houthuijs, \{Kas J.\} and Outersterp, \{Rianne E. van\} and Giel Berden and Jos Oomens and Vitali Zhaunerchyk",

year = "2021",

month = sep,

day = "2",

doi = "10.1021/acs.jpca.1c05667",

language = "English",

volume = "125",

pages = "7449--7456",

journal = "The Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "34",

}

TY - JOUR

T1 - IRMPD Spectroscopy of Homo- and Heterochiral Asparagine Proton-Bound Dimers in the Gas Phase

AU - Andersson, Åke

AU - Poline, Mathias

AU - Houthuijs, Kas J.

AU - Outersterp, Rianne E. van

AU - Berden, Giel

AU - Oomens, Jos

AU - Zhaunerchyk, Vitali

PY - 2021/9/2

Y1 - 2021/9/2

N2 - 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.

AB - 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.

UR - https://doi.org/10.1021/acs.jpca.1c05667

U2 - 10.1021/acs.jpca.1c05667

DO - 10.1021/acs.jpca.1c05667

M3 - Article

SN - 1089-5639

VL - 125

SP - 7449

EP - 7456

JO - The Journal of Physical Chemistry A

JF - The Journal of Physical Chemistry A

IS - 34

ER -

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

Abstract

Funding

Access to Document

Persistent URL (handle)

Other files and links

Fingerprint

Cite this