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- W2034346903 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]." @default.
- W2034346903 created "2016-06-24" @default.
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- W2034346903 date "2009-01-01" @default.
- W2034346903 modified "2023-09-26" @default.
- W2034346903 title "Analysis of isotope effects in NMR one-bond indirect nuclear spin–spin coupling constants in terms of localized molecular orbitals" @default.
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- W2034346903 doi "https://doi.org/10.1039/b819376b" @default.
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