{"data":{"id":"10.6084/m9.figshare.c.3150721","type":"dois","attributes":{"doi":"10.6084/m9.figshare.c.3150721","prefix":"10.6084","suffix":"m9.figshare.c.3150721","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Ferres, Lynn","nameType":"Personal","givenName":"Lynn","familyName":"Ferres","affiliation":[],"nameIdentifiers":[]},{"name":"Stahl, Wolfgang","nameType":"Personal","givenName":"Wolfgang","familyName":"Stahl","affiliation":[],"nameIdentifiers":[]},{"name":"Nguyen, Ha Vinh Lam","nameType":"Personal","givenName":"Ha Vinh Lam","familyName":"Nguyen","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"The molecular structure of phenetole studied by microwave spectroscopy and quantum chemical calculations"}],"publisher":"Figshare","container":{},"publicationYear":2016,"subjects":[{"subject":"Biophysics"},{"subject":"Biochemistry"},{"subject":"Space Science"},{"subject":"29999 Physical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Physical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Physical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Biotechnology"},{"subject":"39999 Chemical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Chemical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Chemical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"69999 Biological Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Biological sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Biological sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Cancer"}],"contributors":[],"dates":[{"date":"2016-04-26","dateType":"Created"},{"date":"2016-04-26","dateType":"Updated"},{"date":"2016","dateType":"Issued"}],"language":null,"types":{"ris":"GEN","bibtex":"misc","citeproc":"article","schemaOrg":"Collection","resourceType":"Collection","resourceTypeGeneral":"Collection"},"relatedIdentifiers":[],"relatedItems":[],"sizes":[],"formats":[],"version":null,"rightsList":[{"rights":"CC-BY","rightsUri":"http://creativecommons.org/licenses/by/3.0/us"}],"descriptions":[{"description":"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\u003csub\u003e6\u003c/sub\u003eH\u003csub\u003e5\u003c/sub\u003eOC\u003csub\u003e2\u003c/sub\u003eH\u003csub\u003e5\u003c/sub\u003e). 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 \u003ci\u003etrans\u003c/i\u003e conformer has a \u003ci\u003eC\u003csub\u003es\u003c/sub\u003e\u003c/i\u003e symmetry, and the \u003ci\u003egauche\u003c/i\u003e 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 \u003ci\u003etrans\u003c/i\u003e conformer, and fitted using a semi-rigid rotor model to measure accuracy. Highly accurate rotational and centrifugal distortion constants were determined. Several method and basis set combinations were applied to check for convergence and to compare with the experimentally deduced molecular parameters.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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