title: Molecular gels in the gas phase? Gelator-gelator and gelator-solvent interactions probed by vibrational spectroscopy.
abstract: Benzylidene glucose (BzGlc) is a member of the benzylidene glycoside family. These molecules have the ability to form molecular physical gels. These materials are formed when gelator molecules create a non-covalently bound frame where solvent molecules are trapped. Since the gel formation process and its properties are determined by the subtle balance between non-covalent forces, it is difficult to anticipate them. Quantitative and qualitative understanding of the gelator-gelator and gelator-solvent interactions is needed to better control these materials for important potential applications. We have used gas phase vibrational spectroscopy and theoretical chemistry to study the conformational choices of BzGlc, its dimer and the complexes it forms with water or toluene. To interpret the vibrational spectra we have used the dispersion corrected functional B97D which we have calibrated for the calculation of OH stretching frequencies. Even at the most basic molecular level, it is possible to interrogate a large range of non-covalent interactions ranging from OH → OH hydrogen bonding, to OH → π, and CH → π, all being at the center of gel properties at the macroscopic level.
authors.affiliation: Institut des Sciences Moléculaires d'Orsay, ISMO, UMR 8214, Univ Paris-Sud, CNRS, bat 210, Univ Paris-Sud, F-91405 Orsay cedex, France. pierre.carcabal@u-psud.fr.
authors.forename: Rolando
authors.initials: R
authors.lastname: Lozada-Garcia
authors.affiliation: Institute of Research on the Structure and Property of Matter, Zaozhuang University, Zaozhuang, 277160, China.
authors.forename: Dan
authors.initials: D
authors.lastname: Mu
authors.affiliation: Laboratoire Interdisciplinaire de Physique, LiPhy, UMR 5588, Univ Grenoble Alpes and CNRS, F-38041 Grenoble, France.
authors.forename: Marie
authors.initials: M
authors.lastname: Plazanet
authors.affiliation: Institut des Sciences Moléculaires d'Orsay, ISMO, UMR 8214, Univ Paris-Sud, CNRS, bat 210, Univ Paris-Sud, F-91405 Orsay cedex, France. pierre.carcabal@u-psud.fr.
authors.forename: Pierre
authors.initials: P
authors.lastname: Çarçabal