MCD of nonaromatic cyclic pi-electron systems. 4. Explicit relations between molecular structure and spectra

Citation
J. Fleischhauer et J. Michl, MCD of nonaromatic cyclic pi-electron systems. 4. Explicit relations between molecular structure and spectra, J PHYS CH A, 104(33), 2000, pp. 7776-7784
Citations number
23
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
104
Issue
33
Year of publication
2000
Pages
7776 - 7784
Database
ISI
SICI code
1089-5639(20000824)104:33<7776:MONCPS>2.0.ZU;2-P
Abstract
The relation of molecular structure to the six perturbation parameters h(D) , s(D), l(D), h, s, and l of the theory of MCD (magnetic circular dichroism ) spectra of pi systems derived from 4N-electron perimeters (parts 1-3) is developed explicitly. The MCD spectra of acenaphthylene and pleiadiene are interpreted in the way of illustration. Simple PMO arguments are used to de rive general rules for the response of the MCD spectra of nonaromatic cycli c pi chromophores to inductive and mesomeric effects of substituents.