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

1email, 2email and 3,* email
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)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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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