Data · dataset · 2025
Replication Data for: H-Tunneling Rotamerization in Glycine Imine
Listed in TUDOdata
Quantum mechanical tunneling governs chemical reactivity at cryogenic temperatures.
Description
Here we present the near-infrared (NIR) light-induced generation of a higher energy conformer of glycine imine and its H-tunneling CO bond rotamerization in solid argon (Ar), para-hydrogen (p-H2), and dinitrogen (N2) at cryogenic temperatures. The tunneling half-life for the CO bond rotamerization highly depends on the host matrix and is approximately 5 h in Ar and 18 h in both p-H2 and N2.
Surprisingly, experiments in p-H2 revealed a much longer half-life than in Ar, possibly due to the formation of a dinitrogen complex. Deuteration of the carboxylic acid group completely inhibits the CO bond D-tunneling rotamerization. We performed Wentzel−Kramers−Brillouin (WKB) and canonical variational transition state theory (CVT) calculations, incorporating multidimensional small curvature tunneling corrections (SCT), using the B3LYP/cc-pVTZ level of theory.
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The gas-phase tunneling half-life is 11 h according to the one-dimensional WKB model and 1 h according to the multidimensional CVT/SCT model, both aligning well with our experimental results. This dataset contains experimental data of IR and NMR spectra published in the manuscript "H-Tunneling Rotamerization in Glycine Imine". Spectra labeled as 'Figure...' are presented in the appropriate figures in the main text or the Supporting Information (SI).
Spectra without this caption were used solely for the assignment of different conformers of glycine imine and do not have corresponding figures. All captions, except for NMR and ATR spectra, follow the structure: compound → IR region → matrix host → process. Here, 365, 282, and 254 nm, as well as OPO, indicate photolysis at the respective wavelengths, while 'tunneling' refers to a resulting spectrum recorded after hours in the dark without an IR filter.
Links
Where it is published
- Dataverse dataset page data.tu-dortmund.de/dataset.xhtml?persistentId=doi%3A10.17877%2FRESOLV-2025-M5O414… ↗
landing page · from data tu dortmund de
- DOI doi.org/10.17877/resolv-2025-m5o4142v ↗
DOI / persistent id · from data tu dortmund de
Catalogue records · 1
- Dataverse API data.tu-dortmund.de/api/datasets/:persistentId/?persistentId=doi%3A10.17877%2FRESO… ↗
metadata API · from data tu dortmund de
Topics
- Stated by source
- Chemistry
- From keywords
- Chemistry · Engineering · Humanities · Mathematics & Statistics · Social Science
- Inferred from text
- Text 75% · Theoretical and computational chemistry 74%
Provenance · 1 source records, 14 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| TUDOdata | doi:10.17877/RESOLV-2025-M5O4142V | 10 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3407 | enrichment · data tu dortmund de | taxonomy-embedding@1.0.0 | title+keywords+description (74%) |
| concepts[field].dataverse_subject:chemistry | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:engineering | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:humanities | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:mathematics-statistics | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:social-science | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[modality].local:modality:text | enrichment · data tu dortmund de | keyword-concept-rules@1.0.0 | title+description (75%) |
| created_date | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | |
| description | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /description |
| publication_date | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | |
| title | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /name |
| updated_date | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | |
| version_label | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 |