A semi-empirical LCAO-SCF molecular orbital treatment of some substituted benzenes
- 1 January 1967
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 12 (4), 365-376
- https://doi.org/10.1080/00268976700101611
Abstract
Calculations have been made on fluorobenzene, chlorobenzene, aniline and phenol by a Pariser-Parr-Pople method which includes both σ and π-inductive effects. The results of the calculations are compared with 1H and 13C chemical shifts at the position para to the substituent, and with the transition energies and oscillator strengths of the four singlet-singlet transitions of lowest energy.Keywords
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