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The Ionization Energies of Tetrazinodi(heteroarenes)
Author(s) -
Lecoultre Jacques,
Heilbronner Edgar,
Eichenberger Thomas,
Balli Heinz
Publication year - 1987
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19870700702
Subject(s) - chemistry , ionization , ionization energy , moiety , molecule , symmetry (geometry) , spectroscopy , mass spectrometry , atomic physics , computational chemistry , topology (electrical circuits) , ion , stereochemistry , organic chemistry , physics , geometry , mathematics , chromatography , quantum mechanics , combinatorics
The ionization energies of four [1,2,4,5]tetrazinodi(heteroarenes) of C 2 h Symmetry have been measured by PE spectroscopy. It is found that the first ionization energy is very low (6.2 eV to 6.4 eV) and rather independent of the size and/or topology of the molecules. This is explained, by comparison with the results of a simple MO treatment, as being due to strong localization of the HOMO (of A u symmetry) on the [1,2,4,5]tetrazino moiety of the molecules. The PE‐spectroscopic data are shown to be in agreement with the UV/VIS‐and electrochemical‐oxidation data published previously.