RT info:eu-repo/semantics/article
T1 Atropisomerism of diflunisal unveiled by rotational spectroscopy and quantum chemical calculations
A1 Verde, Andrés
A1 Blanco Rodríguez, Susana
A1 López Alonso, Juan Carlos
A1 Gámez, Francisco
K1 Química Física
K1 Espectroscopía de Rotación
K1 Espectroscopía Molecular
K1 Ablación Láser
K1 Chorros Supersónicos
K1 Antiinflamatorios no Esteroideos
K1 Rotational spectroscopy
K1 Molecular structure
K1 Atropisomers
K1 Non-steroideal anti-inflammatory drugs
K1 2202.07 Interacción de Ondas Electromagnéticas Con la Materia
K1 2210.20 Espectroscopia Molecular
AB The most stable conformer of laser-ablated diflunisal has been isolated in a supersonic expansion and experimentally detected through high-resolution chirped-pulse rotational spectroscopy. State-of-the-art chemical calculations allowed to understand the nature of the strong stabilization of the detected conformer and its atropisomer among a total of sixteen theoretically predicted conformers and confirmed the presence of a resonance assisted hydrogen bond (RAHB) between the hydroxyl hydrogen atom and the carbonyl oxygen atom of the carboxylic acid group. The comparison of the experimental data from this work and the information found in the literature about the molecule in condensed phases corroborates the existence of these two atropisomers and is contextualized within the complexation arrangement of diflunisal with relevant proteins.
PB PERGAMON-ELSEVIER SCIENCE LTDTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 1386-1425
YR 2025
FD 2025-02-15
LK https://uvadoc.uva.es/handle/10324/74586
UL https://uvadoc.uva.es/handle/10324/74586
LA eng
NO Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Febrero 2025, vol. 327, 125336, 6 paginas
NO Producción Científica
DS UVaDOC
RD 05-feb-2025