Monosaccharide-water complexes: vibrational spectroscopy and anharmonic potentials

The Journal of Physical Chemistry. a
Lin JinR B Gerber

Abstract

Ab initio vibrational self-consistent field (VSCF) calculations are used to predict the vibrational spectra of an extended series of monosaccharide·D(2)O complexes, including glucose, galactose, mannose, xylose, and fucose in their α and β anomeric forms, and compared with recently published experimental data for their (phenyl-tagged) complexes. Anharmonic VSCF-PT2 frequencies are calculated directly, using ab initio hybrid HF/MP2 potentials, to assess their accuracy in reproducing the vibrational anharmonicities and provide a more rigorous basis for vibrational and structural assignments. The average discrepancies between the calculated and experimental frequencies are ~1.0-1.5%, and the first-principles spectroscopic calculations, free of any empirical scaling, yield results of high accuracy. They encourage confidence in their future application to the assignment of other carbohydrate systems, both free and complexed, and an improved understanding of their intra- and intermolecular carbohydrate interactions.

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Citations

Jun 2, 2016·Journal of the American Chemical Society·Che-Hsiung HsuJeffery W Kelly
Feb 7, 2017·Isotopes in Environmental and Health Studies·Wendell Costa BilaAlexsandro Sobreira Galdino
Sep 12, 2014·Physical Chemistry Chemical Physics : PCCP·Baptiste SchindlerIsabelle Compagnon
Aug 21, 2013·Physical Chemistry Chemical Physics : PCCP·Deniz TunaWolfgang Domcke
Dec 6, 2020·Annual Review of Physical Chemistry·Robert Benny Gerber

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