PHOTOELECTRON-SPECTRUM AND ELECTRONIC-STRUCTURE OF PERFLUORO(2,4-DIMETHY1-3-OXA-2,4-DIAZAPENTANE) (CF3)(2)N-O-N(CF3)(2)

Authors
REINEMANN S MINKWITZ R KOWSKI K RADEMACHER P
Citation
S. Reinemann et al., PHOTOELECTRON-SPECTRUM AND ELECTRONIC-STRUCTURE OF PERFLUORO(2,4-DIMETHY1-3-OXA-2,4-DIAZAPENTANE) (CF3)(2)N-O-N(CF3)(2), EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (10), 1998, pp. 1377-1380
Citations number
15
Categorie Soggetti
Chemistry Inorganic & Nuclear
Journal title
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY → ACNP
ISSN journal
14341948
Issue
10
Year of publication
1998
Pages
1377 - 1380
Database
ISI
SICI code
1434-1948(1998):10<1377:PAEOP>2.0.ZU;2-6
Abstract
The electronic structure of the title compound 1 has been investigated by UV photoelectron spectroscopy and quantum chemical calculations. 1 has two nearly degenerate n(N) lone-pair orbitals which form the two highest occupied MOs. The third highest occupied MO is mainly localize d at the oxygen atom (n(0)). All calculations indicate that the molecu le has a twisted C-2 conformation.