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Issue 4, 1998
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Ab initio hybrid DFT–GIAO calculations of the shielding produced by carbon–carbon bonds and aromatic rings in 1H NMR spectroscopy

Abstract

Theoretical calculations of 1H shieldings by single, double and triple CC bonds as well as by aromatic rings (benzene, cyclopropenyl cation and hexafluorobenzene) have been performed using abinitio MO theory. As an illustration of the methodological approach, absolute chemical shieldings of 1H-, 13C-, 17O- and 19F-containing molecules have been calculated. The results, both inter- and intramolecular, range from good to excellent. The relative chemical shifts of some large molecules having strongly shielded protons are conveniently reproduced. Calculs abinitio hybrides DFT-GIAO de l'effet d'e′cran produit par des liaisons carbone–carbone et par de noyaux aromatiques en RMN du 1H. On rapporte les calculs the′oriques abinitio des blindages de protons par des liaisons CC simple, double et triple ainsi par des noyaux aromatiques (benzène, cation cycloprope′nyle et hexafluorobenzène). Pour illustrer l'approche utilise′e, les blindages des noyaux 1H, 13C, 17O et 19F ont e′te′ calcule′s. Les re′sultats tant inter- que intramole′culaires sont bons ou excellents. Les de′placements chimiques de quelques mole′cules de relativement grande taille sont reproduits de façon convenable.

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Article type: Paper
DOI: 10.1039/A708743H
Citation: New J. Chem., 1998,22, 381-385
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    Ab initio hybrid DFT–GIAO calculations of the shielding produced by carbon–carbon bonds and aromatic rings in 1H NMR spectroscopy

    I. Alkorta and J. Elguero, New J. Chem., 1998, 22, 381
    DOI: 10.1039/A708743H

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