Abstract A critical comparison of the parameter dependence of configuration analysis (CA) and molecules in molecules (MIM) results for monosubstituted naphthalenes using the SCI approximation within the PPP scheme reveals the reasons for the discrepancies between these two methods for the interpretation of electronic spectra. It is shown that within the MIM scheme the CT contributions to the lower excited states are generally overestimated which in particular leads to a misinterpreation of substituent effects on intensities. Furthermore, the CA scheme was extended in such a way as to express energies in terms of CA projected wavefunctions. This makes it possible to construct CA correlation diagrams which are shown to be very useful for understanding the substituent effects both on energies and intensities.
G. Schüürmann, M. Klessinger
Journal name not available for this finding