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Isotope effect on the circular dichroism spectrum of methyl α-D-glucopyranoside in aqueous solution.

ABSTRACT: H/D isotope effect on the circular dichroism spectrum of methyl α-D-glucopyranoside in aqueous solution has been analyzed by multicomponent density functional theory calculations using the polarizable continuum model. By comparing the computational spectra with the corresponding experimental spectrum obtained with a vacuum-ultraviolet circular dichroism spectrophotometer, it was demonstrated that the isotope effect provides insights not only into the isotopic difference of the intramolecular interactions of the solutes, but also into that of the solute-solvent intermolecular interaction.

SUBMITTER: Kanematsu Y

PROVIDER: S-EPMC4677324 | biostudies-literature | 2015 Dec

REPOSITORIES: biostudies-literature

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Isotope effect on the circular dichroism spectrum of methyl α-D-glucopyranoside in aqueous solution.

Kanematsu Yusuke Y Kamiya Yukiko Y Matsuo Koichi K Gekko Kunihiko K Kato Koichi K Tachikawa Masanori M

Scientific reports 20151214

H/D isotope effect on the circular dichroism spectrum of methyl α-D-glucopyranoside in aqueous solution has been analyzed by multicomponent density functional theory calculations using the polarizable continuum model. By comparing the computational spectra with the corresponding experimental spectrum obtained with a vacuum-ultraviolet circular dichroism spectrophotometer, it was demonstrated that the isotope effect provides insights not only into the isotopic difference of the intramolecular int ...[more]

PMID: 26658851

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