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Triplet Dication and Quartet Trication of a Triaminobenzene

✍ Scribed by Stickley, Kurt R.; Blackstock, Silas C.

Book ID
121015073
Publisher
American Chemical Society
Year
1994
Tongue
English
Weight
290 KB
Volume
116
Category
Article
ISSN
0002-7863

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Quartet states of non-kekulΓ© molecules 1
Quartet states of non-kekulΓ© molecules 1,3,5-trimethylenebenzene and 1,3,5-triaminobenzene trication
✍ Kazunari Yoshizawa; Masashi Hatanaka; Akihiro Ito; Kazuyoshi Tanaka; Tokio Yamab πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 488 KB

The electronic structures ofnon-Kekule isoelectronic molecules 1,3,Wimethylenebenzene (TMB) and 1,3,5-triaminobenzene trication (TABa+) are discussed by means of the ab initio molecular orbital (MO) method in the unrestricted Hartree-Fock scheme. In TMB the quartet state with planar Djb geometry is