2026-04-27T22:00:46Zhttps://uvadoc.uva.es/oai/request

oai:uvadoc.uva.es:10324/254702021-06-23T11:53:12Zcom_10324_1186com_10324_931com_10324_894col_10324_1404

Écija, Patricia Vallejo López, Montserrat Uriarte, Iciar Basterretxea, Francisco José Lesarri Gómez, Alberto Eugenio Fernández Escudero, José Antonio Cocinero, Emilio José 2017-09-09T10:55:33Z 2017-12-31T00:40:53Z 2016 ChemPhysChem 2016, 17, 3030 – 3034 http://uvadoc.uva.es/handle/10324/25470 10.1002/cphc.201600368 Producción Científica The rotational spectrum of the tropane alkaloid scopine has been detected by Fourier transform microwave spectroscopy in a pulsed supersonic jet. A non-conventional method for bringing the molecules intact into the gas phase was used, mixing scopine syrup with solid glycine powder and vaporizing the solid mixture with an UV ultrafast laser beam. Laser vaporization prevented the easy isomerization to scopoline previously observed when conventional heating. A single conformer was unambiguously observed in the supersonic jet, which corresponds to the energetically most stable species according to quantum chemistry calculations. Rotational and centrifugal distortion constants have been accurately determined. The spectrum reveals hyperfine splittings due to the combined effect of hindered rotation of the methyl group and the presence of a quadrupolar nucleus (14N). This additional information allowed determining the angle of N-methyl inversion between the N- CH3 bond and the bicyclic C-N-C plane (135o), as well as the internal rotation barrier of the methyl group (6.24(1) kJ mol-1). 2017-12-31 MINECO-FEDER CTQ-2014-54464-R, CTQ-2015-68148 application/pdf eng Wiley-VCH info:eu-repo/semantics/openAccess Scopine isolated in the gas phase info:eu-repo/semantics/article dos.org/10.1002/cphc.201600368 SI