Molecules 2013, 18(5), 5209-5220; doi:10.3390/molecules18055209
Article

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.
Received: 19 March 2013; in revised form: 17 April 2013 / Accepted: 25 April 2013 / Published: 7 May 2013
(This article belongs to the Special Issue Isotope Effects)
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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.
Keywords: multi-component density functional theory; isotope effect; gauge-including atomic orbital; nuclear magnetic shielding

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MDPI and ACS Style

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.

AMA Style

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(5):5209-5220.

Chicago/Turabian Style

Udagawa, Taro; Ishimoto, Takayoshi; Tachikawa, Masanori. 2013. "Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method." Molecules 18, no. 5: 5209-5220.

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