ELECTONIC STRUCTURE OF STRAINED HETEROCYCLIC SYSTEMS. QUINOLINE DERIVATIVES
MetadataShow full item record
Publisher:Ohio State University
Electronic structure calculations are reported for quinoline, 2,3-dimiethylquinoline, cyclobuta-B-quinoline, cyclopenta-B-quinoline and cyclobuta-G-quinoline, The fused rings perturb the calculated ionization potentials of the quinoline moiety. Analysis of the electronic wave function in terms of localized molecular orbitals elucidates the nature of these perturbations. Particular attention is paid to the influence of the fused ring on rehybridization of the nitrogen lone pair. The calculated ionization potentials will be correlated with experimentally measured ionization potentials (form PES spectra) and with measured basicities.
Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.