Next Article in Journal
Changes in SeMSC, Glucosinolates and Sulforaphane Levels, and in Proteome Profile in Broccoli (Brassica oleracea var. Italica) Fertilized with Sodium Selenate
Next Article in Special Issue
Isotope Effects as Probes for Enzyme Catalyzed Hydrogen-Transfer Reactions
Previous Article in Journal
A Facile Asymmetric Synthesis of (S)-14-Methyl-1-Octadecene, the Sex Pheromone of the Peach Leafminer Moth
Previous Article in Special Issue
Spectroscopic Studies of Amino Acid Ionic Liquid-Supported Schiff Bases
Article Menu

Export Article

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

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 / Revised: 17 April 2013 / Accepted: 25 April 2013 / Published: 7 May 2013
(This article belongs to the Special Issue Isotope Effects)
View Full-Text   |   Download PDF [373 KB, uploaded 18 June 2014]   |  

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 multi-component density functional theory; isotope effect; gauge-including atomic orbital; nuclear magnetic shielding
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Supplementary material

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

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.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top