Premium
Photoelectron‐Spectrum and Electronic Structure of Perfluoro(2,4‐dimethyl‐3‐oxa‐2,4‐diazapentane) (CF 3 ) 2 N–O–N(CF 3 ) 2
Author(s) -
Reinemann Stefan,
Minkwitz Rolf,
Kowski Klaus,
Rademacher Paul
Publication year - 1998
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/(sici)1099-0682(199810)1998:10<1377::aid-ejic1377>3.0.co;2-b
Subject(s) - chemistry , lone pair , x ray photoelectron spectroscopy , electronic structure , atomic orbital , molecule , oxygen atom , degenerate energy levels , quantum chemical , crystallography , atom (system on chip) , computational chemistry , photoemission spectroscopy , stereochemistry , nuclear magnetic resonance , organic chemistry , physics , quantum mechanics , computer science , embedded system , electron
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 localized at the oxygen atom (n 0 ). All calculations indicate that the molecule has a twisted C 2 conformation.