The through-space J(HH) and J(CH) spin-spin coupling constants of model van der Waals dimers (involving methane. ethylene, and benzene) have been investigated by means of DFT calculations. In the range of intermolecular separations for which the interaction is stabilizing. Weak couplings (0.1-0.3 Hz) Lire predicted for J(CH), while the corresponding J(HH) couplings are much smaller.
DFT Calculation of Intermolecular Nuclear Spin-Spin Coupling in van der Waals Dimers
BAGNO, ALESSANDRO;SAIELLI G;SCORRANO, GIANFRANCO
2001
Abstract
The through-space J(HH) and J(CH) spin-spin coupling constants of model van der Waals dimers (involving methane. ethylene, and benzene) have been investigated by means of DFT calculations. In the range of intermolecular separations for which the interaction is stabilizing. Weak couplings (0.1-0.3 Hz) Lire predicted for J(CH), while the corresponding J(HH) couplings are much smaller.File in questo prodotto:
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