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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 ...
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 ...
Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings
(American Chemical Society, 2012-05)
The second-rank tensor character of the paramagnetic spin-orbit and spin-dipolar contributions to nuclear spin-spin coupling constants is usually ignored when NMR measurements are carried out in the isotropic phase. However, ...
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 ...
Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl
(American Institute Of Physics, 2010-08)
The aug-cc-pVTZ-J series of basis sets for indirect nuclear spin-spin coupling constants has been extended to the atoms B, Al, Si, P, and Cl. The basis sets were obtained according to the scheme previously described by ...
Spin-Off Technologies Developed Through Nuclear Activities
(1993)
Given the canging role of government research establishments and the interest in maximising return on capital and intellectual investment, determining the best way to apply or spin-off technologies from the nuclear field ...
Effects on the quantum not and controlled-not gates of a modular magnetic field in the z-direction in a chain of nuclear spin system
(Sociedad Mexicana de Física A.C., 2011)
Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei
(American Institute Of Physics, 2012-05)
A theoretical study of the relation between the relativistic formulation of the nuclear magnetic shielding and spin-rotation tensors is presented. To this end a theoretical expression of the relativistic spin-rotation ...
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 ...
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, ...