Semi-empirical calculations of the magnetic properties of condensed hydrocarbons
- 1 January 1972
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 68, 839-845
- https://doi.org/10.1039/f29726800839
Abstract
The uncoupled Hartree-Fock perturbation method has been used to evaluate the contribution of ring currents to proton shielding constants, magnetic susceptibilities and anisotropies of large condensed hydrocarbons. Good agreement was found between experimental and calculated values. A comparison with HMO and ASMO methods is reported and the ring-current model is discussed.Keywords
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