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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 ...
Stereochemical dependence of NMR geminal spin-spin coupling constants
(Wiley-blackwellHobokenEUA, 2009)
The use of locally dense basis sets in the calculation of indirect nuclear spin–spin coupling constants: The vicinal coupling constants in H3C–CH2X (X=H, F, Cl, Br, I)
(American Institute of Physics, 2000-03)
We have calculated the vicinal indirect nuclear spin-spin coupling constants 3J1H1H3J1H1H in the series of molecules H3C–CH2XH3C–CH2X with X=H, F, Cl, Br, and I at the self-consistent field level and using the second order ...
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 ...
Computation of (3)J(HH) coupling constants with a combination of density functional theory and semiempirical calculations. Application to complex molecules
(ELSEVIER SCIENCE BVAMSTERDAM, 2012)
This work evaluates the efficiency of economic levels of theory for the prediction of (3)J(HH) spin-spin coupling constants, to be used when robust electronic structure methods are prohibitive. To that purpose, DFT methods ...
Conformational Analysis Of Small Molecules: Nmr And Quantum Mechanics Calculations
(Pergamon-Elsevier Science LTDOxford, 2016)
On the angular dependence of the vicinal fluorine-fluorine coupling constant in 1,2-difluoroethane: deviation from a karplus-like shape
(American Chemical Society, 2006-06)
The angular dependence of the vicinal fluorine−fluorine coupling constant, 3JFF, for 1,2-difluoroethane has been investigated with several polarization propagator methods. 3JFF and its four Ramsey contributions were ...
Stereochemical dependence of NMR geminal spin-spin coupling constants
(John Wiley & Sons Ltd, 2008-12)
In this work it was sought to explore the versatility of germinal spin–spin coupling constants, ²JxySSCCs, as probes for stereochemical studies. A set of compounds, where their experimental ²JxySSCCs through the X–C–Y ...
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, ...