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Issue 24, 2007
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Quantum chemistry-based NMR spin Hamiltonian parameters of GABA for quantitation in magnetic resonance spectroscopy

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Abstract

Chemical shifts δ and spin–spin coupling constants J have been calculated using quantum chemistry approaches for the γ-amino butyric acid GABA which is a brain metabolite. Two theoretical methods HF and DFT/B3LYP, two basis sets 6-31G* and 6-311+G(2d,p) and two gauge-invariant methods CSGT and GIAO have been used. From δ and J values, NMR spectra have been obtained from the strongly coupled spin system Hamiltonian using the NMR-SCOPE package. Solvent effects have been considered within the polarisable continuum model. Comparisons between calculated and experimental NMR spectra at 300 MHz show that our best results correspond to the B3LYP/6-311+G(2d,p)-GIAO calculations. They are seen to be in good agreement with experiment. This demonstrates the usefulness of quantum chemistry methods for estimating NMR spin Hamiltonian parameters involved in specific algorithms used for quantitation of metabolites such as GABA.

Graphical abstract: Quantum chemistry-based NMR spin Hamiltonian parameters of GABA for quantitation in magnetic resonance spectroscopy

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Publication details

The article was received on 15 Jan 2007, accepted on 27 Mar 2007 and first published on 17 Apr 2007


Article type: Paper
DOI: 10.1039/B700631D
Citation: Phys. Chem. Chem. Phys., 2007,9, 3098-3103
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    Quantum chemistry-based NMR spin Hamiltonian parameters of GABA for quantitation in magnetic resonance spectroscopy

    A. R. Allouche, M. Aubert-Frécon and D. Graveron-Demilly, Phys. Chem. Chem. Phys., 2007, 9, 3098
    DOI: 10.1039/B700631D

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