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

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...

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Detalles Bibliográficos
Autores principales: Udagawa, Taro, Ishimoto, Takayoshi, Tachikawa, Masanori
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2013
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6269809/
https://www.ncbi.nlm.nih.gov/pubmed/23652990
http://dx.doi.org/10.3390/molecules18055209
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author Udagawa, Taro
Ishimoto, Takayoshi
Tachikawa, Masanori
author_facet Udagawa, Taro
Ishimoto, Takayoshi
Tachikawa, Masanori
author_sort Udagawa, Taro
collection PubMed
description 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 (13)C chemical shift.
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spelling pubmed-62698092018-12-14 Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method Udagawa, Taro Ishimoto, Takayoshi Tachikawa, Masanori Molecules Article 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 (13)C chemical shift. MDPI 2013-05-07 /pmc/articles/PMC6269809/ /pubmed/23652990 http://dx.doi.org/10.3390/molecules18055209 Text en © 2013 by the authors; licensee MDPI, Basel, Switzerland. http://creativecommons.org/licenses/by/3.0/ This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Udagawa, Taro
Ishimoto, Takayoshi
Tachikawa, Masanori
Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method
title Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method
title_full Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method
title_fullStr Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method
title_full_unstemmed Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method
title_short Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method
title_sort theoretical study of h/d isotope effects on nuclear magnetic shieldings using an ab initio multi-component molecular orbital method
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6269809/
https://www.ncbi.nlm.nih.gov/pubmed/23652990
http://dx.doi.org/10.3390/molecules18055209
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AT ishimototakayoshi theoreticalstudyofhdisotopeeffectsonnuclearmagneticshieldingsusinganabinitiomulticomponentmolecularorbitalmethod
AT tachikawamasanori theoreticalstudyofhdisotopeeffectsonnuclearmagneticshieldingsusinganabinitiomulticomponentmolecularorbitalmethod

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