Next Article in Journal
Dietary Docosahexaenoic Acid (22:6) Incorporates into Cardiolipin at the Expense of Linoleic Acid (18:2): Analysis and Potential Implications
Next Article in Special Issue
Spectral Inverse Quantum (Spectral-IQ) Method for Modeling Mesoporous Systems: Application on Silica Films by FTIR
Previous Article in Journal
Marine Omega-3 Phospholipids: Metabolism and Biological Activities
Previous Article in Special Issue
On the Electrophilic Character of Molecules Through Its Relation with Electronegativity and Chemical Hardness
Article Menu

Export Article

Open AccessArticle
Int. J. Mol. Sci. 2012, 13(11), 15420-15446;

Errors in the Calculation of 27Al Nuclear Magnetic Resonance Chemical Shifts

Center of Bioinformatics, University of Electronic Science and Technology of China, No. 4, 2nd Section, Jianshe Road, Chengdu 610054, China
Department of Chemistry, Bryn Mawr College, 101 North Merion Avenue, Bryn Mawr, PA 19010, USA
Author to whom correspondence should be addressed.
Received: 10 October 2012 / Revised: 2 November 2012 / Accepted: 6 November 2012 / Published: 21 November 2012
(This article belongs to the Special Issue Atoms in Molecules and in Nanostructures)
Full-Text   |   PDF [2386 KB, uploaded 19 June 2014]   |  


Computational chemistry is an important tool for signal assignment of 27Al nuclear magnetic resonance spectra in order to elucidate the species of aluminum(III) in aqueous solutions. The accuracy of the popular theoretical models for computing the 27Al chemical shifts was evaluated by comparing the calculated and experimental chemical shifts in more than one hundred aluminum(III) complexes. In order to differentiate the error due to the chemical shielding tensor calculation from that due to the inadequacy of the molecular geometry prediction, single-crystal X-ray diffraction determined structures were used to build the isolated molecule models for calculating the chemical shifts. The results were compared with those obtained using the calculated geometries at the B3LYP/6-31G(d) level. The isotropic chemical shielding constants computed at different levels have strong linear correlations even though the absolute values differ in tens of ppm. The root-mean-square difference between the experimental chemical shifts and the calculated values is approximately 5 ppm for the calculations based on the X-ray structures, but more than 10 ppm for the calculations based on the computed geometries. The result indicates that the popular theoretical models are adequate in calculating the chemical shifts while an accurate molecular geometry is more critical. View Full-Text
Keywords: aluminum-27 NMR; aluminum(III) complexes; computational chemistry; density functional theory aluminum-27 NMR; aluminum(III) complexes; computational chemistry; density functional theory

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Share & Cite This Article

MDPI and ACS Style

Wang, X.; Wang, C.; Zhao, H. Errors in the Calculation of 27Al Nuclear Magnetic Resonance Chemical Shifts. Int. J. Mol. Sci. 2012, 13, 15420-15446.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top