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Effects of hyperconjugative interactions on (1)J(CH) coupling constant for hexamethylenetetramine and adamantane: Theoretical and experimental study
(Soc Brasileira QuimicaSao PauloBrasil, 2007)
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 ...
Density-dependent coupling constants and charge symmetry breaking
(World Scientific Publ Co Pte Ltd, 2001-01-01)
The effect of the medium in the coupling constants implicate in a charge symmetry breaking on nuclear interactions. The amount of energy due to this modification can explain the Nolen-Schiffer anomaly.
Density-dependent coupling constants and charge symmetry breaking
(World Scientific Publ Co Pte Ltd, 2001-01-01)
The effect of the medium in the coupling constants implicate in a charge symmetry breaking on nuclear interactions. The amount of energy due to this modification can explain the Nolen-Schiffer anomaly.
The electronic origin of unusually large (n)J(FN) coupling constants in some fluoroximes
(Wiley-blackwellHobokenEUA, 2013)
1hJFH coupling in 2-fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long-range coupling?
(John Wiley & Sons Ltd, 2011-11)
The present study shows that a hydrogen bond between the OH group and the fluorine atom is not involved in the 1hJFH spin-spin coupling transmission either for 4-bromo-2-fluorophenol or 2-fluorophenol. In fact, according ...
Vibrational contributions to vicinal proton-proton coupling constants3JHH
(Taylor & Francis Ltd, 2010-03)
Vibrational contributions to the 3JHH couplings of six mono- and five 1,1-di-substituted ethanes, three mono-substituted cyclohexanes, three norbornane-type molecules, and 11 three-membered rings have been calculated at ...