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The electronic origin of unusually large (n)J(FN) coupling constants in some fluoroximes
(Wiley-blackwellHobokenEUA, 2013)
High-Level Electron Correlation of the Indirect Nuclear Spin-Spin Coupling Constants in Some Small Diboranes and Lithium-Doped Diboranes
(Wiley-VCH, 2021-06)
We have investigated the spin-spin coupling constants (SSCC's) of diborane(4) and diborane(6), their Li-doped counterparts, and the dimerization of diborane(6), using the second order polarization propagator approximation ...
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 ...
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 ...
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, ...
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)