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Large long-range F-F indirect spin-spin coupling constants. Prediction of measurable F-F couplings over a few nanometers
(American Chemical Society, 2004-05)
Large long-range indirect nuclear spin coupling constants are of great interest for quantum computers. But they are rarely observed and are usually considered very small, unless the coupled nuclear spins are proximate in ...
Erratum: Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitals
(Royal Society Of Chemistry, 2010-12)
The numerical values given for the reduced coupling constants, KX–H (in 1018 J 1 T2 ), and for the changes in the reduced coupling constants, DKX–H (in 1018 J 1 T2 ), in Tables 2 to 7 and Figures 1 to 4 have to be multiplied ...
On inflation and variation of the strong coupling constant
(World Scientific, 2007-12)
Variation of constants in the very early universe can generate inflation. We consider a scenario where the strong coupling constant was changing in time and where the gluon condensate underwent a phase transition ending ...
NMR spin–spin coupling constants in hydrogen-bonded glycine clusters
(John Wiley & Sons Inc, 2018-08)
The influence of the hydrogen bond formation on the NMR spin–spin coupling constants (SSCC), including the Fermi contact (FC), the diamagnetic spin-orbit, the paramagnetic spin-orbit, and the spin dipole term, has been ...
Indirect nuclear spin-spin coupling constants and chemical shifts in norbornene- derivatives bearing boronic acid pinacol ester group
(Research Trends, 2021-11-02)
We have simulated the nuclear magnetic resonance (NMR) parameters of ten norbornene-derivativesbearing a boronic acid pinacol ester group. In particular, we have calculated the 13C and 1H chemicalshifts and proton-proton ...
The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2
(John Wiley & Sons Inc, 2018-12)
Relativistic and nonrelativistic calculations have been performed on hydrogen peroxide, dihydrogen disulfide, dihydrogen diselenide, and dihydrogen ditelluride, H2X2 (X = O, S, Se, Te), to investigate the consequences of ...
RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants
(John Wiley & Sons Inc, 2018-12)
In this article, the RPA(D) and HRPA(D) models for the calculation of linear response functions are presented. The performance of the new RPA(D) and HRPA(D) models is compared to the performance of the established RPA, ...
Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane
(American Institute of Physics, 2014-10-15)
We discuss the effect of electron correlation on the unexpected differential sensitivity (UDS) in the 1J(C-H) coupling constant of CH4 using a decomposition into contributions from localized molecular orbitals and compare ...
Limiting values of the one-bond C[sbnd]H spin-spin coupling constants of the imidazole ring of histidine at high-pH
(Elsevier Science, 2017-04)
Assessment of the relative amounts of the forms of the imidazole ring of Histidine (His), namely the protonated (H+) and the tautomeric Nε2-H and Nδ1-H forms, respectively, is a challenging task in NMR spectroscopy. Indeed, ...
Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitals
(Royal Society Of Chemistry, 2009-03)
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 ...