Naslov
Photoelectron spectroscopic study of N-aryl- and N-heteroaryl-pyrroles

Autori
Kovač, Branka ; Klasinc, Leo ; Vorkapić-Furač, Jasna ; Mintas, Mladen ; Knop, J.V.

Izvornik
Journal of the Chemical Society. Perkin transactions 2 (1472-779X) (1997), 12; 2597-2604

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
photoelectron spectra; N-aryl-pyrroles; N-heteroaryl-pyroles; electronic structure

Sažetak
HeI photoelectron (PE) spectra of 13 N-aryl and N-heteroaryl-pyrroles have been measured. The low energy region of the spectra has been analysed using semiempirical MNDO SCF MO calculations [assuming the validity of Koopmans� theorem (Physica, 1934, 1, 104)] and the composite molecule method (CMM) which has proven to be particularly useful for electronic structure elucidation of complex molecules. Electronic structure, especially in terms of the distribution of the outer valence electrons over the molecule, has been shown previously to be mostly responsible for their chemical properties. Attention has been paid to the effect which particular constituents, i.e. either pyrrole or N-aryl and N-heteroaryl-pyrrole, respectively, may play in the pharmacological activity of arylpyrroles. In all these compounds, the highest occupied MO is of pyrrole-type character, (a_2 symmetry, with a node on the N-atom). Consequently, the same ionisation process yields the lowest energy band in all PE spectra.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA