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The Polarization Propagator Approach as a Tool to Study Electronic Molecular Structures from High-Resolution NMR Parameters
(Elsevier, 2013)
Polarization propagators (PP) are powerful theoretical tools that allow carrying out a deep analysis of the electronic mechanisms underlying any molecular response property. The inner projections of the PP and contributions ...
Stereochemical behavior of (1)J(CH) and (2)J(CH) NMR coupling constants in alpha-substituted acetamides
(Elsevier Science BvAmsterdamHolanda, 2008)
The analysis of NMR J-couplings of saturated and unsaturated compounds by the localized second order polarization propagator approach method
(American Institute of Physics, 2012-05)
Calculations of NMR J-coupling with polarization propagators are not invariant under unitary transformations at second order level of approach, second order polarization propagator approach (SOPPA). They are only invariant ...
Stereochemical dependence of NMR geminal spin-spin coupling constants
(Wiley-blackwellHobokenEUA, 2009)
Effect of Sulfur Oxidation on the Transmission Mechanism of (4)J(HH) NMR Coupling Constants in 1,3-Dithiane
(Amer Chemical SocWashingtonEUA, 2009)
Understanding NMR J-couplings by the theory of polarization propagators
(Wiley, 2008-03)
Propagators are powerful theoretical tools that were first developed within the nonrelativistic (NR) regime and were applied to calculate atomic and molecular properties more than 30 years ago. The recent relativistic ...
Nmr Spin-spin Coupling Constants: Bond Angle Dependence Of The Sign And Magnitude Of The Vicinal (3)j(hf) Coupling
(Royal Soc ChemistryCambrigde, 2016)
Unusual Through-Space, TS, Pathway for the Transmission of JFHf Coupling: 2‑Fluorobenzaldehyde Study Case
(American Chemical Society, 2013-06-29)
The 1 H NMR spectra of the title compound in nonpolar and polar solvents and theoretical calculation of spin−spin coupling constants (SSCCs) show that TSJFHf SSCC, where TS stands for “through-space”, in polar solvents is ...