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) , 1081-1087
- https://doi.org/10.1080/00268977100101061
Abstract
Calculations are presented of the non-local pi-electron (ring current) contribution to the magnetic anisotropy of benzene and to the chemical shift experienced by an attached proton. The usual London Approximation (to simplify the integral evaluation) is not made, and the method thereby permits of a more detailed analysis of this approximation than has hitherto been possible.Keywords
This publication has 9 references indexed in Scilit:
- The calculation of chemical shifts in conjugated moleculesMolecular Physics, 1971
- Uncoupled Hartree–Fock Calculations of the Ring-Current Contribution to the Magnetic Susceptibilities of Conjugated MoleculesThe Journal of Chemical Physics, 1969
- Uncoupled Hartree-Fock calculations of the ring current contribution to the chemical shifts in conjugated hydrocarbonsTheoretical Chemistry Accounts, 1969
- Oscillator strengths for electronic spectra of conjugated molecules from transition gradients. IMolecular Physics, 1968
- Toward a Better 2pπ-Atomic Orbital for π-Electron Theory1Journal of the American Chemical Society, 1966
- Ring currents and their effects in aromatic moleculesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1962
- Ring currents and proton magnetic resonance in aromatic moleculesMolecular Physics, 1958
- On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and CrystalsThe Journal of Chemical Physics, 1950
- Calculations of the Lower Excited Levels of BenzeneThe Journal of Chemical Physics, 1938