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.
Semi-empirical calculations of the magnetic properties of condensed hydrocarbons / Lazzeretti, Paolo; F., Taddei. - In: JOURNAL OF THE CHEMICAL SOCIETY. FARADAY TRANSACTIONS II. - ISSN 0300-9238. - STAMPA. - 68:(1972), pp. 839-845. [10.1039/F29726800839]
Semi-empirical calculations of the magnetic properties of condensed hydrocarbons
LAZZERETTI, Paolo;
1972
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.
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