RT info:eu-repo/semantics/article
T1 A solvent-mediated conformational switch in sulfanilamide
A1 Mato, Sergio
A1 Aguado, Raúl
A1 Mata, Santiago
A1 Alonso, José L.
A1 León, Iker
K1 Biomolecules
K1 Rotational spectroscopy
K1 Molecular Interactions
K1 Gas Phase
K1 antibacterial
K1 23 Química
K1 2210 Química Física
K1 2206.07 Espectroscopia Molecular
AB Sulfanilamide, a widely used antibacterial drug, has been brought into the gas phase using laser ablation techniques, and its structure has been characterized in the isolated conditions of a supersonic expansion using Fourier transform microwave techniques. A single conformer stabilized by an N–H⋯O[double bond, length as m-dash]S intramolecular interaction in an equatorial disposition has been unequivocally characterized. To emulate the microsolvation process, we studied its hydrated cluster. The results show that a single water molecule alters the conformational preference and forces sulfanilamide to switch from its initial eclipsed configuration to a staggered disposition. The observed hydrated cluster adopts a structure in which water forms three hydrogen bonds with sulfanilamide stabilizing the molecule.
PB Royal Society of Chemistry,
SN 1463-9076
YR 2022
FD 2022
LK https://uvadoc.uva.es/handle/10324/81563
UL https://uvadoc.uva.es/handle/10324/81563
LA eng
NO Phys. Chem. Chem. Phys., 2022,24, 24032-24038
NO Producción Científica
DS UVaDOC
RD 15-ene-2026