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Issue 20, 2009
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Analysis of isotope effects in NMR one-bond indirect nuclear spin–spin coupling constants in terms of localized molecular orbitals

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Abstract

We recently showed, by analyzing contributions from localized molecular orbitals, that the anomalous deuterium isotope effect in the one-bond indirect nuclear spin–spin coupling constant of methane, also called the unexpected differential sensitivity, can be explained by the transfer of s-orbital character from the stretched bond to the other unchanged bonds [ChemPhysChem, 2008, 9, 1259]. We now extend this analysis of isotope effects to the molecules BH4, NH4+, SiH4, H2O and NH3 in order to test our conclusions on a wider rage of XH4 compounds and to investigate whether the lone-pair orbitals are really responsible for the absence of a similar effect in water and ammonia as proposed earlier [J. Chem. Phys., 2000, 113, 3121].

Graphical abstract: Analysis of isotope effects in NMR one-bond indirect nuclear spin–spin coupling constants in terms of localized molecular orbitals

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Publication details

The article was received on 31 Oct 2008, accepted on 22 Jan 2009 and first published on 03 Mar 2009


Article type: Paper
DOI: 10.1039/B819376B
Citation: Phys. Chem. Chem. Phys., 2009,11, 3987-3995
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    Analysis of isotope effects in NMR one-bond indirect nuclear spin–spin coupling constants in terms of localized molecular orbitals

    P. F. Provasi and S. P. A. Sauer, Phys. Chem. Chem. Phys., 2009, 11, 3987
    DOI: 10.1039/B819376B

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