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Journal article

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

Abstract:

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'' orbit...

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Publication status:
Published

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Journal:
JOURNAL OF MOLECULAR STRUCTURE
Volume:
42
Issue:
DEC
Pages:
85-101
Publication date:
1977-01-01
DOI:
ISSN:
0022-2860
URN:
uuid:9b65d89b-433f-4c3b-b870-b6470880f98b
Source identifiers:
50376
Local pid:
pubs:50376
Language:
English

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