International Symposium on Molecular Spectroscopy

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Presentation transcript:

International Symposium on Molecular Spectroscopy STRUCTURAL EXPRESSION OF EXO-ANOMERIC EFFECT ELENA ALONSO, ISABEL PEÑA, CARLOS CABEZAS, JOSÉ L. ALONSO J. Phys. Chem. Lett., 2016, 7 (5), pp 845–850 Lab. Espectroscopia y Bioespectroscopia Edificio de Investigación QUIFIMA Area de Química-Física. Parque Científico. Unidad Asociada CSIC. Universidad de Valladolid Valladolid, Spain International Symposium on Molecular Spectroscopy 71ST MEETING - JUNE 20-24, 2016 - CHAMPAIGN-URBANA, ILLINOIS

INTRODUCTION: “THE ANOMERIC EFFECT” ENDO- EXO- The anomeric effect refers to the propensity of polar substituents, bonded to an anomeric center, to occupy the axial (α-anomer) position rather than the equatorial (β-anomer), as would normally be expected in a monosaccharide chair conformation. ENDO- EXO-

IN AN EQUATORIAL ACETAL: NO ENDO-ANOMERIC CONTRIBUTION EXO-ANOMERIC CONTRIBUTION Aglycon conformational preference Methyl-β-D-xylopyranose

THE EXPERIMENT Experimental Approach + + Spectroscopic Characterization Vaporization Gas Phase Isolation FT-MW Laser Ablation Supersonic Expansion LA CP + FTMW +

THE EXPERIMENT LA-CP-FTMW Nd:YAG laser Laser Solid sample Rotary Ne Diffusion pump Nd:YAG laser

THE EXPERIMENT LA-CP-FTMW Nd:YAG laser Gas pulse Laser pulse Rotary Jet Ne Laser pulse Rotary Diffusion pump Nd:YAG laser

THE EXPERIMENT LA-CP-FTMW Chirped MW pulse Gas pulse Polarization spectrometer Gas pulse MW field Polarization Ne Laser pulse Chirped MW pulse Rotary Diffusion pump

THE EXPERIMENT LA-CP-FTMW Chirped MW pulse Detection FT Time-domain spectrometer Gas pulse Molecular emission Ne Laser pulse Chirped MW pulse Rotary Diffusion pump Detection Detection Frequency-domain Time-domain FT

THE SPECTRUM:

SPECTRUM ANALYSIS: MP2/6-311G++(d,p) a MHz b cm-1 c cm-1 64 transitions Rigid Rotor a MHz b cm-1 c cm-1

SPECTRUM ANALYSIS: Isotopic species PARENT

Structural Expression of Exo-Anomeric Effect Sustitution structure: Kraitchman equations

International Symposium on Molecular Spectroscopy Lab. Espectroscopia y Bioespectroscopia Edificio de Investigación QUIFIMA Area de Química-Física. Parque Científico. Unidad Asociada CSIC. Universidad de Valladolid Valladolid, Spain THANKS TO: Ministerio de Ciencia y Tecnología Junta de Castilla y León Consolider Ingenio-2010 “Astromol” Synergy NANOCOSMOS Research Funded by: International Symposium on Molecular Spectroscopy Pr. J.L. Alonso Dr.C.Cabezas Dra.I. Peña Dra.L.Kolesnikova Dra.C.Bermúdez S.Mata M.A.Rodriguez V.Diez