2024-03-29T08:25:08Zhttp://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/254702021-06-23T11:53:12Zcom_10324_1186com_10324_931com_10324_894col_10324_1404
Scopine isolated in the gas phase
Écija, Patricia
Vallejo López, Montserrat
Uriarte, Iciar
Basterretxea, Francisco José
Lesarri Gómez, Alberto Eugenio
Fernández Escudero, José Antonio
Cocinero, Emilio José
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
2017-09-09T10:55:33Z
2017-12-31T00:40:53Z
2016
info:eu-repo/semantics/article
https://doi.org/10.1002/cphc.201600368
ChemPhysChem 2016, 17, 3030 – 3034
http://uvadoc.uva.es/handle/10324/25470
eng
dos.org/10.1002/cphc.201600368
info:eu-repo/semantics/openAccess
application/pdf
Wiley-VCH