Data · collection · 2016
The molecular structure of phenetole studied by microwave spectroscopy and quantum chemical calculations
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A pulsed molecular beam Fourier transform microwave spectrometer operating in the frequency range 2–26.5 GHz was used to measure the spectrum of phenetole (ethyl phenyl ether or ethoxybenzene, C 6 H 5 OC 2 H 5 ).
Description
The conformational landscape is completely determined by the orientations of the phenyl ring and the ethyl group. A two-dimensional potential energy surface was calculated at the MP2/6-311++G(d,p) level of theory.
Two conformers were found: the trans conformer has a C s symmetry, and the gauche conformer has the ethyl group tilted out of the phenyl plane by about 70°. Totally, 186 rotational transitions were assigned to the more stable planar trans conformer, and fitted using a semi-rigid rotor model to measure accuracy. Highly accurate rotational and centrifugal distortion constants were determined.
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Several method and basis set combinations were applied to check for convergence and to compare with the experimentally deduced molecular parameters.
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- Repository landing page figshare.com/collections/The_molecular_structure_of_phenetole_studied_by_mi… ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.c.3150721 ↗
DOI / persistent id · from DataCite
Documentation and papers
- CC-BY creativecommons.org/licenses/by/3.0/us ↗
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- DataCite API api.datacite.org/dois/10.6084/m9.figshare.c.3150721 ↗
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- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.c.3150721 ↗
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Topics
- Stated by source
- Biological sciences · Chemical sciences · Physical sciences
- From keywords
- Cancer
- Inferred from text
- Characterisation of biological macromolecules 77%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.c.3150721 | 12 d ago | JSON v1 |
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| concepts[field].anzsrc:field:340403 | enrichment · DataCite | taxonomy-embedding@1.1.0 | title+keywords+description (77%) |
| concepts[field].fos:biological-sciences | source · DataCite | connector:datacite@1.0.0 | |
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