RT Journal Article
T1 Adsorption of polar enantiomers in achiral zeolites
A1 Martin Calvo, Ana
A1 Calero, Sofía
A1 Martens, Jonathan A.
A1 Van Erp, Titus S.
K1 Enantiomer
K1 Polar
K1 Zeolites
K1 Adsorption
K1 Molecular simulation
AB We used molecular simulation techniques to analyze the enantioselective adsorption of chiral polar molecules in achiral zeolites. As a representative chiral molecule, CHClFBr was used in this study. We analyzed the adsorption of racemic and scalemic mixtures of these molecules into different zeolites topologies such as MFI and MEL, both structures with intersecting channels, and FER and TON, frames with nonintersecting channels. In contrast to previous findings on apolar molecules, we found that cations are not essential for imposing heteroselective adsorption, and homoselective adsorption was never observed. We derived the mechanism behind the selectivity, which turns out to be fundamentally different from that observed for apolar adsorbates. Our model is able to explain why apparently similar zeolite topologies can still have strong differences in their adsorption behavior.
PB American Chemical Society
YR 2012
FD 2012
LK https://hdl.handle.net/10433/22868
UL https://hdl.handle.net/10433/22868
LA en
NO The Journal of Physical Chemistry C 2013 117 (3), 1524-1530
NO Consejo Europeo de Investiagion(RC-StG'11), Ministerio (CTQ2010-16077), Junta de Andalucia (P07-FQM-02595)
NO Departamento de Sistemas Físicos, Químicos y Naturales
DS RIO
RD May 9, 2026