Competition between folded and extended structures of alanylalanine (Ala-Ala) in a molecular beam

Vasyl Yatsyna; Ranim Mallat; Tim Gorn; Michael Schmitt; Raimund Feifel; Anouk M. Rijs; Vitali Zhaunerchyk

doi:10.1039/c9cp00140a

Competition between folded and extended structures of alanylalanine (Ala-Ala) in a molecular beam

Vasyl Yatsyna
, Ranim Mallat
, Tim Gorn
, Michael Schmitt
, Raimund Feifel
, Anouk M. Rijs^*
, Vitali Zhaunerchyk

^*Corresponding author for this work

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

Abstract

We report the gas phase conformational preferences of laser desorbed Ala-Ala dipeptides probed by action spectroscopy using the IRMPD-VUV method. The molecules were internally cooled through collisional cooling in a supersonic jet environment. An IR spectrum was obtained experimentally in the spectral range of 700-1850 cm^-1, and subsequently interpreted with the help of quantum chemical calculations. Although theory predicts that folded structures have lower electronic energies and, thus, are more stable at low temperatures compared to their extended (β-strand-like) counterparts, analysis of the experimental data concluded the extended conformer to be the most dominant. An explanation to this observation is discussed in this paper and rationalized in terms of collisional conformer relaxation processes occurring in the supersonic jet molecular beam.

Original language	English
Pages (from-to)	14126-14132
Number of pages	7
Journal	Physical Chemistry Chemical Physics
Volume	21
Issue number	26
DOIs	https://doi.org/10.1039/c9cp00140a
Publication status	Published - 1 Jan 2019
Externally published	Yes

Funding

We acknowledge the Swedish Research Council (VR), the Knut and Alice Wallenberg Foundation (Sweden) and the NWO Physical Sciences (Netherlands) for financial support. 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). The authors highly appreciate the skillful assistance of the staff at the FELIX laboratory. Calculations were performed on resources at the Chalmers Centre for Computational Science and Engineering (C3SE) provided by the Swedish National Infrastructure for Computing (SNIC).

Funders	Funder number
Horizon 2020 Framework Programme	654148
Nederlandse Organisatie voor Wetenschappelijk Onderzoek
Knut och Alice Wallenbergs Stiftelse
Vetenskapsrådet

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title = "Competition between folded and extended structures of alanylalanine (Ala-Ala) in a molecular beam",

abstract = "We report the gas phase conformational preferences of laser desorbed Ala-Ala dipeptides probed by action spectroscopy using the IRMPD-VUV method. The molecules were internally cooled through collisional cooling in a supersonic jet environment. An IR spectrum was obtained experimentally in the spectral range of 700-1850 cm-1, and subsequently interpreted with the help of quantum chemical calculations. Although theory predicts that folded structures have lower electronic energies and, thus, are more stable at low temperatures compared to their extended (β-strand-like) counterparts, analysis of the experimental data concluded the extended conformer to be the most dominant. An explanation to this observation is discussed in this paper and rationalized in terms of collisional conformer relaxation processes occurring in the supersonic jet molecular beam.",

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AU - Yatsyna, Vasyl

AU - Mallat, Ranim

AU - Gorn, Tim

AU - Schmitt, Michael

AU - Feifel, Raimund

AU - Rijs, Anouk M.

AU - Zhaunerchyk, Vitali

PY - 2019/1/1

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AB - We report the gas phase conformational preferences of laser desorbed Ala-Ala dipeptides probed by action spectroscopy using the IRMPD-VUV method. The molecules were internally cooled through collisional cooling in a supersonic jet environment. An IR spectrum was obtained experimentally in the spectral range of 700-1850 cm-1, and subsequently interpreted with the help of quantum chemical calculations. Although theory predicts that folded structures have lower electronic energies and, thus, are more stable at low temperatures compared to their extended (β-strand-like) counterparts, analysis of the experimental data concluded the extended conformer to be the most dominant. An explanation to this observation is discussed in this paper and rationalized in terms of collisional conformer relaxation processes occurring in the supersonic jet molecular beam.

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Competition between folded and extended structures of alanylalanine (Ala-Ala) in a molecular beam

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