RT info:eu-repo/semantics/article
T1 Conformational isomerism in trans-3-methoxycinnamic acid: from solid to gas phase
A1 Castillo Delgado, Roger
A1 Blanco Rodríguez, Susana
A1 López Alonso, Juan Carlos
K1 Trans-3-methoxycinnamic acid
K1 Laser ablation Rotational spectroscopy
K1 Conformational isomerism
AB 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.
PB Elsevier
SN 1386-1425
YR 2024
FD 2024
LK https://uvadoc.uva.es/handle/10324/72928
UL https://uvadoc.uva.es/handle/10324/72928
LA eng
NO Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024, vol. 311, 123997
NO Producción Científica
DS UVaDOC
RD 02-ene-2025