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- Title
How large a <sup>3</sup>J<sub>HCCH</sub> coupling can be? Prediction of giant vicinal couplings in quinonoid systems.
- Authors
Navarro‐Vázquez, Armando
- Abstract
Second‐order polarization propagator approximation (SOPPA) and density functional theory (DFT) B3LYP computations revealed the presence of giant 3JHCCH couplings, up to more than 60 Hz, in conjugated quinonoid systems, very far above the typical limit of ~15 Hz. Strong hyperconjugative interactions of the C–H σ orbitals with the quinonoid 8‐e− π system, which allows effective propagation of the spin polarization, seem to be responsible for those extraordinarily large couplings. Computation on several model systems showed the additive nature of the contributions from the available coupling paths to the total coupling.
- Subjects
FORECASTING; SPIN polarization; DENSITY functional theory; CONJUGATED systems
- Publication
Magnetic Resonance in Chemistry, 2020, Vol 58, Issue 8, p763
- ISSN
0749-1581
- Publication type
Article
- DOI
10.1002/mrc.5037