Semi-empirical calculations of the magnetic properties of condensed hydrocarbons |
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| Authors: | G. Ege H. Vogler |
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| Affiliation: | Organisch-Chemisches Institut, Universit?t Heidelberg, Im Neuenheimer Feld , D-69, Heidelberg, Germany |
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| Abstract: | ![]()
Coupled Hartree-Fock perturbation theory is used to calculate the non-local contribution to 1H chemical shifts and magnetic susceptibilities of alternant benzenoid, alternant non-benzenoid and non-alternant conjugated hydrocarbons. It is shown that the agreement between theory and experiment is satisfactory. For the calculation of the coupled first-order orbitals a simplified iterative procedure is proposed. |
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