Conformational Preferences of Isolated Glycylglycine (Gly-Gly) Investigated with IRMPD-VUV Action Spectroscopy and Advanced Computational Approaches

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

doi:10.1021/acs.jpca.8b10881

Conformational Preferences of Isolated Glycylglycine (Gly-Gly) Investigated with IRMPD-VUV Action Spectroscopy and Advanced Computational Approaches

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

In this article, we report the results of gas-phase IR spectroscopy of neutral glycylglycine (Gly-Gly) in the 700-1850 cm^-1 frequency range. A combination of laser desorption, jet-cooling, and IR multiple-photon dissociation vacuum-ultraviolet (IRMPD-VUV) action spectroscopy is employed, together with extensive quantum chemical calculations that assist in the analysis of the experimental data. As a result, we determined that the most favorable conformer in the low-temperature environment of the supersonic jet is the nearly planar structure with two C5 hydrogen-bonding interactions. Calculations clearly show that this conformer is favored because of its flexibility (considerable entropy stabilization) as well as efficient conformer relaxation processes in the jet. To gain more understanding into the relative stability of the lowest-energy Gly-Gly conformers, the relative strength of hydrogen bonding and steric interactions is analyzed using the noncovalent interactions (NCI) approach.

Original language	English
Pages (from-to)	862-872
Number of pages	11
Journal	Journal of Physical Chemistry A
Volume	123
Issue number	4
DOIs	https://doi.org/10.1021/acs.jpca.8b10881
Publication status	Published - 31 Jan 2019
Externally published	Yes

Funding

We acknowledge the Swedish Research Council (VR), the Knut and Alice Wallenberg Foundation (Sweden), and 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 greatly appreciate the skillful assistance of the staff at the FELIX laboratory. Calculations were performed with resources at the Chalmers Centre for Computational Science and Engineering (C3SE) provided by the Swedish National Infrastructure for Computing (SNIC). We also acknowledge NWO Physical Sciences (EW) for granting access to the supercomputer facilities at SurfSara (project no. MP-264-13).

Funders	Funder number
SURFsara	MP-264-13
Horizon 2020 Framework Programme
Nederlandse Organisatie voor Wetenschappelijk Onderzoek	654148
Knut och Alice Wallenbergs Stiftelse
Vetenskapsrådet

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title = "Conformational Preferences of Isolated Glycylglycine (Gly-Gly) Investigated with IRMPD-VUV Action Spectroscopy and Advanced Computational Approaches",

abstract = "In this article, we report the results of gas-phase IR spectroscopy of neutral glycylglycine (Gly-Gly) in the 700-1850 cm-1 frequency range. A combination of laser desorption, jet-cooling, and IR multiple-photon dissociation vacuum-ultraviolet (IRMPD-VUV) action spectroscopy is employed, together with extensive quantum chemical calculations that assist in the analysis of the experimental data. As a result, we determined that the most favorable conformer in the low-temperature environment of the supersonic jet is the nearly planar structure with two C5 hydrogen-bonding interactions. Calculations clearly show that this conformer is favored because of its flexibility (considerable entropy stabilization) as well as efficient conformer relaxation processes in the jet. To gain more understanding into the relative stability of the lowest-energy Gly-Gly conformers, the relative strength of hydrogen bonding and steric interactions is analyzed using the noncovalent interactions (NCI) approach.",

author = "Vasyl Yatsyna and Ranim Mallat and Tim Gorn and Michael Schmitt and Raimund Feifel and Rijs, {Anouk M.} and Vitali Zhaunerchyk",

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doi = "10.1021/acs.jpca.8b10881",

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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 - 2019/1/31

Y1 - 2019/1/31

N2 - In this article, we report the results of gas-phase IR spectroscopy of neutral glycylglycine (Gly-Gly) in the 700-1850 cm-1 frequency range. A combination of laser desorption, jet-cooling, and IR multiple-photon dissociation vacuum-ultraviolet (IRMPD-VUV) action spectroscopy is employed, together with extensive quantum chemical calculations that assist in the analysis of the experimental data. As a result, we determined that the most favorable conformer in the low-temperature environment of the supersonic jet is the nearly planar structure with two C5 hydrogen-bonding interactions. Calculations clearly show that this conformer is favored because of its flexibility (considerable entropy stabilization) as well as efficient conformer relaxation processes in the jet. To gain more understanding into the relative stability of the lowest-energy Gly-Gly conformers, the relative strength of hydrogen bonding and steric interactions is analyzed using the noncovalent interactions (NCI) approach.

AB - In this article, we report the results of gas-phase IR spectroscopy of neutral glycylglycine (Gly-Gly) in the 700-1850 cm-1 frequency range. A combination of laser desorption, jet-cooling, and IR multiple-photon dissociation vacuum-ultraviolet (IRMPD-VUV) action spectroscopy is employed, together with extensive quantum chemical calculations that assist in the analysis of the experimental data. As a result, we determined that the most favorable conformer in the low-temperature environment of the supersonic jet is the nearly planar structure with two C5 hydrogen-bonding interactions. Calculations clearly show that this conformer is favored because of its flexibility (considerable entropy stabilization) as well as efficient conformer relaxation processes in the jet. To gain more understanding into the relative stability of the lowest-energy Gly-Gly conformers, the relative strength of hydrogen bonding and steric interactions is analyzed using the noncovalent interactions (NCI) approach.

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Conformational Preferences of Isolated Glycylglycine (Gly-Gly) Investigated with IRMPD-VUV Action Spectroscopy and Advanced Computational Approaches

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