RT info:eu-repo/semantics/article
T1 Conformational equilibria in o-anisic acid and its monohydrated complex: the prevalence of the trans-COOH form
A1 López Alonso, Juan Carlos
A1 Macario Farto, Alberto
A1 Blanco Rodríguez, Susana
K1 Espectroscopía de rotación
K1 Quimica
K1 Quimica Fisica
K1 Acido orto-anisico
K1 Water cluster
K1 rotational spectroscopy
K1 structure
K1 microsolvation
K1 hydrogen bond
K1 conformationla equilibria
K1 23 Química
K1 2301.13 Espectroscopia de Microondas
K1 2307 Química Física
AB The conformation of ortho-anisic acid and its monohydrated clusters generated in a supersonic jet has been studied by rotational spectroscopy to analyze the structural implications of ortho substitution. The dominant monomer species shows a trans-COOH arrangement stabilized by an intramolecular O–H...O hydrogen bond from the acid to the methoxy group. The spectra of two non-planar skeleton monomer forms with a cis-COOH arrangement have also been detected. A tunneling doublet has been observed for the most stable cis-COOH conformer. The periodic potential energy function for the COOH internal rotation connecting these cis forms has been estimated from the experimental data. For the first time a water complex with an acid in a trans-COOH configuration has been observed. This is more abundant than the other weak form observed for the complex, characterized by a cis-COOH arrangement. The observation of the rotational spectra of salicylic acid, methyl salicylate and methyl 2-methoxybenzoate, formed upon heating of ortho-anisic acid, gives additional interest in the chemistry of ortho substituted benzoic acids.
PB Royal Society of Chemistry
SN 1463-9076
YR 2019
FD 2019
LK http://uvadoc.uva.es/handle/10324/46359
UL http://uvadoc.uva.es/handle/10324/46359
LA spa
NO Physical Chemistry Chemical Physics, 2019, 21, 6844-6850
DS UVaDOC
RD 25-abr-2024