title: 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.
authors.affiliation: Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan.
authors.forename: Yusuke
authors.initials: Y
authors.lastname: Kanematsu
authors.affiliation: Institute of Materials and Systems for Sustainability, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603, Japan.
authors.forename: Yukiko
authors.initials: Y
authors.lastname: Kamiya
authors.affiliation: Hiroshima Synchrotron Radiation Center, Hiroshima University, Higashi-Hiroshima 739-0046, Japan.
authors.forename: Koichi
authors.initials: K
authors.lastname: Matsuo
authors.affiliation: Hiroshima Synchrotron Radiation Center, Hiroshima University, Higashi-Hiroshima 739-0046, Japan.
authors.forename: Kunihiko
authors.initials: K
authors.lastname: Gekko
authors.affiliation: Institute for Molecular Science and Okazaki Institute for Integrative Bioscience, National Institutes of Natural Sciences, 5-1 Higashiyama Myodaiji, Okazaki, Aichi 444-8787, Japan.
authors.forename: Koichi
authors.initials: K
authors.lastname: Kato
authors.affiliation: Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan.
authors.forename: Masanori
authors.initials: M
authors.lastname: Tachikawa
mesh_terms: D000465:Algorithms; D002942:Circular Dichroism; D007554:Isotopes / Q000737:chemistry; D008757:Methylglucosides / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D012996:Solutions / Q000737:chemistry*
chemical_list: D007554:Isotopes; D008757:Methylglucosides; D012996:Solutions; C027020:methylglucoside