ELECTRONIC-STRUCTURE OF SOME HETEROCYCLES WITH BRIDGEHEAD NITROGEN - PHOTOELECTRON-SPECTRA AND AB-INITIO MOLECULAR-ORBITAL CALCULATIONS

He(I) and He(II) photoelectron spectra are reported for the cycl[3,3,3]azine (1), cycl[3,2,2]azine (2), indolizine (6) and imidazo[1,2-a] pyridine (7), as well as He(I) spectra for related compounds (3-5). Ab initio molecular orbital calculations have been used to assign the spectra of 1, 2, 3, 6 an...

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Bibliographic Details
Main Authors: Palmer, M, Leaver, D, Nisbet, J, Millar, R, Egdell, R
Format: Journal article
Language:English
Published: 1977
Description
Summary:He(I) and He(II) photoelectron spectra are reported for the cycl[3,3,3]azine (1), cycl[3,2,2]azine (2), indolizine (6) and imidazo[1,2-a] pyridine (7), as well as He(I) spectra for related compounds (3-5). Ab initio molecular orbital calculations have been used to assign the spectra of 1, 2, 3, 6 and 7, and to give information about the nature of the π-electron energy levels. The first IP for 1 is singularly low (5.86 eV), and this has been interpreted in terms of occupancy of the 1a1'' orbital which is normally vacant in related compounds. In the cyclazines, the nitrogen lone pair seems to be split into two π-levels. © 1977.