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The Electronic Structure of 2‐Azapentalenes. Photoelectron Spectroscopic Investigations
Author(s) -
EckertMaksić Mirjana,
Gleiter Rolf,
Hafner Klaus,
Kläs HeinzGerd
Publication year - 1988
Publication title -
chemische berichte
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 0009-2940
DOI - 10.1002/cber.19881210703
Subject(s) - chemistry , pentalene , mndo , ionization energy , moiety , ionization , alkoxy group , spectral line , electronic structure , x ray photoelectron spectroscopy , crystallography , computational chemistry , stereochemistry , molecule , nuclear magnetic resonance , organic chemistry , ion , alkyl , physics , astronomy
The He(I) photoelectron spectra of eight 2‐azapentalenes, substituted in 1,3‐position by electron releasing groups (dimethylamino, ethoxy, and tert ‐butyl) revealed that the first four ionization energies (6.4–9.3 eV) are due to ionziation from π MO's. This assignment is based on the comparison with the PE data of 1,3‐bis(dimethylamino)pentalene ( 10 ) and the results of MNDO calculations. The comparison between experiment and calculations suggests that the first two bands are due to ionizations from π MO's mainly localized in the pentalene moiety.