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Stereochemical dependence of 3J CH coupling constants in 2-substituted 4-t-butyl-cyclohexanone and their alcohol derivatives
(American Chemical Society, 2011-11)
Theoretical and experimental studies on 3J C2H6eq NMR spin - spin coupling constants in both the 2-X-4-t-butyl-cyclohexanone (X = H, CH 3, F, Cl, and Br) and in their alcohol derivatives series are reported. Results thus ...
Stereochemical behavior of (1)J(CH) and (2)J(CH) NMR coupling constants in alpha-substituted acetamides
(Elsevier Science BvAmsterdamHolanda, 2008)
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 ...
Analysis of electron correlation effects and contributions of NMR J-couplings from occupied localized molecular orbitals
(American Chemical Society, 2012-01)
NMR J-coupling calculations at the secondorder of polarization propagator approach, SOPPA, are among the most reliable. They include a high percentage of the total electron correlation effects in saturated and unsaturated ...
The preferred all-gauche conformations in 3-fluoro-1,2-propanediol
(Royal Society of Chemistry (RSC), 2020)
Nuclear charge-distribution effects on the NMR spectroscopy parameters
(American Institute of Physics, 2012-06)
We present here a systematic study about the influence of the size and type of nuclear charge-distribution models (Gaussian and point-like) on the NMR spectroscopic parameters, the nuclear magnetic shielding σ and the ...
The preferred all-gauche conformations in 3-fluoro-1,2-propanediol
(Royal Soc ChemistryCambridgeInglaterra, 2013)
Conformational analysis of 2,2-difluoroethylamine hydrochloride: double gauche effect
(Beilstein-institutFrankfurt Am MainAlemanha, 2014)
Intermittent lag synchronization in a driven system of coupled oscillators
(2008)
Social relations in the workplace are one of the main sources of risk for the onset of mobbing. In this work, we analyzed, through the perceived social climate, the influence of interpersonal relations on the characterization ...