Electronic structure of hydantoin studied by He I photoelectron spectroscopy and MNDO quantum—chemical calculations

The He I photoelectron spectra of hydantoin, 1-methyl-hydantoin, 3-methylhydantoin and 1,3-dimethylhydantoin are reported. Displacement of the bands upon the N-methylsubstitution indicates that HOMO and the third highest occupied MO are localized on the nitrogen atoms, the former on the amidic nitro...

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Bibliographic Details
Published in:Spectrochimica acta. Part A: Molecular spectroscopy 1988, Vol.44 (3), p.289-292
Main Authors: Vondráḱ, Tomáš, Cauletti, Carla
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Exact sciences and technology
Molecular properties and interactions with photons
Photoelectron spectra
Physics
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Summary:The He I photoelectron spectra of hydantoin, 1-methyl-hydantoin, 3-methylhydantoin and 1,3-dimethylhydantoin are reported. Displacement of the bands upon the N-methylsubstitution indicates that HOMO and the third highest occupied MO are localized on the nitrogen atoms, the former on the amidic nitrogen and the latter on the imidic one. The second and the fourth highest occupied MO's are oxygen lone pairs. The MNDO method provides the same picture.
ISSN:0584-8539
DOI:10.1016/0584-8539(88)80019-9