2026-05-20T13:40:51Zhttps://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/729282025-01-12T18:01:40Zcom_10324_1186com_10324_931com_10324_894col_10324_1404
UVaDOC
author
Castillo Delgado, Roger
author
Blanco Rodríguez, Susana
author
López Alonso, Juan Carlos
2024-12-20T08:07:35Z
2024-12-20T08:07:35Z
2024
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, abril 2024, vol. 311, 123997
1386-1425
https://uvadoc.uva.es/handle/10324/72928
10.1016/j.saa.2024.123997
123997
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
311
The rotational spectrum of laser ablated trans-3-methoxycinnamic acid has been observed in the 2–8 GHz range using chirped-pulse Fourier transform microwave spectroscopy coupled to a supersonic jet and adapted to support a laser ablation vaporization system (LA-CP-FTMW). Eight stable conformers were theoretically predicted to exist at B3LYP-D3BJ/6–311++(2d,p) level, all of which were experimentally detected. The experimental rotational parameters data evidence the essentially planar structures for all the conformers. The relative population distribution of conformers in the supersonic jet was investigated from relative intensity measurements. Cooling in the jet brings rotational temperatures close to 1 K for all the conformers. The theoretical predictions for the rotational constants and electric dipole moments show good agreement with the experimental constants and selection rules observed. The population distribution of conformers in the supersonic jet was found to be close to the equilibrium distribution calculated at temperatures lower than the stagnation temperature. Finally, the correlation of the observed conformers structures with those found in condensed phases was investigated.
eng
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Conformational isomerism in trans-3-methoxycinnamic acid: from solid to gas phase
info:eu-repo/semantics/article
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IApwb3IgaW5jdW1wbGltaWVudG8gZGUgY3VhbHF1aWVyYSBkZSBsYXMgb2JsaWdhY2lvbmVzIGRlcml2YWRhcyBkZWwgQWN1ZXJkbywgcG9yIHZvbHVudGFkIGV4cHJlc2EgZGVsIEF1dG9yCkVuICBwcnVlYmEgZGUgY29uZm9ybWlkYWQsIGxhcyBwYXJ0ZXMgYWNlcHRhbiBlbCBwcmVzZW50ZSBBY3VlcmRvCgoKCgo=
URL
https://uvadoc.uva.es/bitstream/10324/72928/1/saa311_conformational-isomerism-trans-3-methoxycinnamic-acid.pdf
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2321328
application/pdf
saa311_conformational-isomerism-trans-3-methoxycinnamic-acid.pdf