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dc.contributor.authorNair, K. Preetha Rajappan
dc.contributor.authorHerbers, Sven
dc.contributor.authorBailey, William C.
dc.contributor.authorObenchain, Daniel A.
dc.contributor.authorLesarri Gómez, Alberto Eugenio 
dc.contributor.authorGrabow, Jens-Uwe
dc.contributor.authorNguyen, Ha Vinh Lam
dc.date.accessioned2021-07-30T07:40:15Z
dc.date.available2021-07-30T07:40:15Z
dc.date.issued2021
dc.identifier.citationSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021, vol. 247. 7 p.es
dc.identifier.issn1386-1425es
dc.identifier.urihttps://uvadoc.uva.es/handle/10324/47820
dc.descriptionProducción Científicaes
dc.description.abstract2-Chloro-4-fluorotoluene was investigated using a combination of molecular jet Fourier transform microwave spectroscopy in the frequency range from 5 to 21 GHz and quantum chemistry. The molecule experiences an internal rotation of the methyl group, which causes fine splittings of all rotational transitions into doublets with separation on the order of a few tens of kHz. In addition, hyperfine effects originating from the chlorine nuclear quadrupole moment coupling its nuclear spin to the end-over-end rotation of the molecule are observed. The torsional barrier was derived using both the rho and the combined-axis-method, giving a value of 462.5(41) cm−1. Accurate rotational constants and quadrupole coupling constants were determined for the 35Cl and 37Cl isotopologues and compared with Bailey’s semi-experimental quantum chemical predictions. The gas phase molecular structure was deduced from the experimental rotational constants supplemented with those calculated by quantum chemistry at various levels of theory. The values of the methyl torsional barrier and chlorine nuclear quadrupole coupling constants were compared with the theoretical predictions and with those of other chlorotoluene derivatives.es
dc.format.mimetypeapplication/pdfes
dc.language.isoenges
dc.publisherElsevieres
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subject.classificationJet spectroscopyes
dc.subject.classificationEspectroscopía láser en jetes
dc.subject.classificationMicrowave spectrumes
dc.subject.classificationEspectro de microondases
dc.subject.classificationQuantum chemistryes
dc.subject.classificationQuímica cuánticaes
dc.titleInternal rotation and chlorine nuclear quadrupole coupling in 2-chloro-4-fluorotoluene explored by microwave spectroscopy and quantum chemistryes
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.holder© 2021 Elsevieres
dc.identifier.doi10.1016/j.saa.2020.119120es
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/pii/S1386142520310994?via%3Dihubes
dc.peerreviewedSIes
dc.description.projectMinisterio de Economía, Industria y Competitividad - Fondo Europeo de Desarrollo Regional (project PGC2018-098561-B-C22)es
dc.description.projectAgence Nationale de la Recherche (project ID ANR-18-CE29-0011)es
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.type.hasVersioninfo:eu-repo/semantics/acceptedVersiones


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