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On the conformation of bipyridine dications and cation radicals |
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| Authors: | Hans-J rg Hofmann Renzo Cimiraglia and Jacopo Tomasi |
| Institution: | Sektion Biowissenschaften, Karl Marx University Leipzig, DDR-7010 Leipzig German Democratic Republic Dipartimento di Chimica e Chimica Industriale, Università di Pisa, I-56100 Pisa Italy |
| Abstract: | Ab initio STO-3G calculations with partial geometry optimization were performed to determine the conformational structure of 2,2′- and 4,4′-bipyridine dications and their cation radicals. The results suggest a considerably twisted conformation for the dications, whereas the corresponding radical cations are nearly planar. Reasons for the structure differences are discussed and related to the herbicidal action of these compounds. |
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