title: Theoretical study of H/D isotope effects on nuclear magnetic shieldings using an ab initio multi-component molecular orbital method.
abstract: We have theoretically analyzed the nuclear quantum effect on the nuclear magnetic shieldings for the intramolecular hydrogen-bonded systems of σ-hydroxy acyl aromatic species using the gauge-including atomic orbital technique combined with our multi-component density functional theory. The effect of H/D quantum nature for geometry and nuclear magnetic shielding changes are analyzed. Our study clearly demonstrated that the geometrical changes of hydrogen-bonds induced by H/D isotope effect (called geometrical isotope effect: GIE) is the dominant factor of deuterium isotope effect on ¹³C chemical shift.
authors: Department of Chemistry and Biomolecular Science, Faculty of Engineering, Gifu University, Yanagido 1-1, Gifu 501-1193, Japan.
authors: Taro
authors: T
authors: Udagawa
authors: Takayoshi
authors: T
authors: Ishimoto
authors: Masanori
authors: M
authors: Tachikawa
mesh_terms: D002247:Carbon Isotopes / Q000737:chemistry; D003903:Deuterium / Q000737:chemistry; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D006860:Hydrogen Bonding; D060526:Magnetic Fields; D008956:Models, Chemical
chemical_list: D002247:Carbon Isotopes; D006841:Hydrocarbons, Aromatic; D003903:Deuterium
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