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Title:VIBRATIONAL CIRCULAR DICHROISM SPECTRA OF METHYL GLYCIDATE IN CHLOROFORM AND WATER: APPLICATION OF THE CLUSTERS-IN-A-LIQUID MODEL
Author(s):Xu, Yunjie
Contributor(s):Merten, Christian; Thomas, Javix; Perera, Angelo Shehan
Subject(s):Mini-symposium: Chirality-Sensitive Spectroscopy
Abstract:Infrared and vibrational circular dichroism (VCD) spectra of methyl glycidate, a chiral epoxy ester, were measured in CCl$_{4}$ and water in the 1000 cm$^{-1}$ – 1800 cm$^{-1}$ region. The experimental VCD spectra of methyl glycidate in water and in CCl$_{4}$ show noticeable differences. In particular, there are strong VCD signatures at the water bending mode region, which can be attributed to chirality transfer from chiral methyl glycidate to water through hydrogen-bonding interactions. We applied the clusters-in-a-liquid model$^{1}$ where both implicit and explicit solute-solvent interactions are considered to simulate the experimental infrared and VCD features of methyl glycidate in CCl$_{4}$ and water. All final geometry optimizations, frequency calculations, infrared and VCD intensity calculations were performed at the B3LYP-D3BJ/6-311++G(2d,p) level of theory where D3BJ is Grimme’s empirical dispersion correction with damping factor.$^{2}$ We emphasize the link between the small methyl glycidate hydrates and the main long-lived species which exist in aqueous solution. _x000d_ _x000d_ 1 A. S. Perera, J. Thomas, M. R. Poopari, Y. Xu, Front. Chem. 2016, 4, 1-17. _x000d_ 2 S. Grimme, S. Ehrlich, L. Goerigk, J. Comp. Chem. 2011, 32, 1456-1465._x000d_
Issue Date:6/21/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/97116
DOI:10.15278/isms.2017.WG04
Date Available in IDEALS:2017-07-27


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