The calculation of chemical shifts in conjugated molecules
- 1 January 1971
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 20 (6) , 1073-1080
- https://doi.org/10.1080/00268977100101051
Abstract
Within the context of pi-electron theory an expression for the proton chemical shifts in conjugated molecules is derived via a current density approach. Using London integral approximations the method is applied to benzene and naphthalene. Provided a particular form of the London Approximation is used, theoretical values in good agreement with experiment are obtained.Keywords
This publication has 21 references indexed in Scilit:
- Uncoupled Hartree-Fock calculations of the ring current contribution to the chemical shifts in conjugated hydrocarbonsTheoretical Chemistry Accounts, 1969
- The Calculation of Atomic Transition ProbabilitiesPublished by Elsevier ,1969
- Molecular Orbital Theory of Electric Polarizabilities and Magnetic Susceptibilities of HydrocarbonsThe Journal of Chemical Physics, 1968
- Theory of the Chemical ShiftPublished by Elsevier ,1966
- Ring Currents and Proton Shielding in Polycyclic HydrocarbonsThe Journal of Chemical Physics, 1965
- Ring currents and their effects in aromatic moleculesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1962
- Molecular-Orbital Theory of Diamagnetism. I. An Approximate LCAO SchemeThe Journal of Chemical Physics, 1962
- Ring currents and proton magnetic resonance in aromatic moleculesMolecular Physics, 1958
- Non-empirical Calculation of the Diamagnetic Anisotropy of BenzeneJournal of the Physics Society Japan, 1955
- Théorie quantique des courants interatomiques dans les combinaisons aromatiquesJournal de Physique et le Radium, 1937