Photoelectron spectroscopic study of N-aryl- and N-heteroaryl-pyrroles (CROSBI ID 77449)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Kovač, Branka ; Klasinc, Leo ; Vorkapić-Furač, Jasna ; Mintas, Mladen ; Knop, J.V.
engleski
Photoelectron spectroscopic study of N-aryl- and N-heteroaryl-pyrroles
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.
photoelectron spectra; N-aryl-pyrroles; N-heteroaryl-pyroles; electronic structure
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Podaci o izdanju
(12)
1997.
2597-2604-x
objavljeno
1472-779X