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Open AccessArticle

Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method

1
Department of Chemistry and Biomolecular Science, Faculty of Engineering, Gifu University, Yanagido 1-1, Gifu 501-1193, Japan
2
INAMORI Frontier Research Center, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan
3
Quantum Chemistry Division, Graduate School of Science, Yokohama-city University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan
*
Author to whom correspondence should be addressed.
Molecules 2013, 18(5), 5209-5220; https://doi.org/10.3390/molecules18055209
Received: 19 March 2013 / Revised: 17 April 2013 / Accepted: 25 April 2013 / Published: 7 May 2013
(This article belongs to the Collection Isotope Effects)
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. View Full-Text
Keywords: multi-component density functional theory; isotope effect; gauge-including atomic orbital; nuclear magnetic shielding multi-component density functional theory; isotope effect; gauge-including atomic orbital; nuclear magnetic shielding
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Udagawa, T.; Ishimoto, T.; Tachikawa, M. Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method. Molecules 2013, 18, 5209-5220.

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