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The electronic origin of unusually large (n)J(FN) coupling constants in some fluoroximes
(Wiley-blackwellHobokenEUA, 2013)
Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF
(Wiley, 2008-09)
Ab initio equation of motion coupled cluster singles and doubles (EOM–CCSD) and second-order polarization propagator approximation (SOPPA) calculations have been performed to evaluate spin–spin coupling constants for FCCF ...
Experimental, SOPPA(CCSD), and DFT analysis of substitutent effects on NMR 1 JCF coupling constants in fluorobenzene derivatives
(American Chemical Society, 2011-01)
Interesting insight into the electronic molecular structure changes associated with substituent effects on the Fermi contact (FC) and paramagnetic spin-orbit (PSO) terms of 1JCF NMR coupling constants (SSCCs) in o-X-, m-X-, ...
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 ...
Unusual Through-Space, TS, Pathway for the Transmission of J(FHf) Coupling: 2-Fluorobenzaldehyde Study Case
(Amer Chemical SocWashingtonEUA, 2013)
Experimental, SOPPA(CCSD), and DFT Analysis of Substitutent Effects on NMR (1)J(CF) Coupling Constants in Fluorobenzene Derivatives
(Amer Chemical SocWashingtonEUA, 2011)
Unexpected Geometrical Effects on Paramagnetic Spin-Orbit and Spin-Dipolar (2)J(FF) Couplings
(Amer Chemical SocWashingtonEUA, 2012)
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 ...
Nmr Spin-spin Coupling Constants: Bond Angle Dependence Of The Sign And Magnitude Of The Vicinal (3)j(hf) Coupling
(Royal Soc ChemistryCambrigde, 2016)