Electronic structures and thermolyses of 2-tetrazenes |
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| Affiliation: | 1. Department of Chemistry, Faculty of Science, Toho University, Funabashi, Chiba 274-8510, Japan;2. Research Center for Materials with Integrated Properties, Toho University, Funabashi, Chiba 274-8510, Japan;1. V.I.Vernadsky Institute of General and Inorganic Chemistry of NAS of Ukraine Akad, Palladina Avenue, 32/34, Kyiv, 03142, Ukraine;2. National Technical University of Ukraine, Igor Sikorsky Kyiv Polytechnic Institute, 37, Prosp. Peremohy, Kyiv, 03056, Ukraine;3. National Taras Shevchenko University of Kyiv, 64/13, Volodymyrska Street, Kyiv, 01601, Ukraine;4. A.V. Bogatsky Physico-Chemical Institute NASU, 86, Lustdorf Road, Odessa, 65000, Ukraine;1. Laboratory of Thin Film Technologies, School of Natural Sciences, Far Eastern Federal University, Vladivostok 690950, Russia;2. Laboratory “Metamaterials,” Saratov State University, Saratov 410012, Russia;3. Kotel''nikov Institute of Radioengineering and Electronics, Russian Academy of Sciences, Moscow 125009, Russia;4. Department of Materials Science and Engineering, Korea University, Seoul 02841, Republic of Korea;1. Institute of Organic Chemistry with Centre of Phytochemistry, Bulgarian Academy of Sciences, Acad. G. Bonchev Str., build. 9, 1113 Sofia, Bulgaria;2. University of Chemical Technology and Metallurgy, 8 Kliment Ohridski Blvd., 1756 Sofia, Bulgaria |
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| Abstract: | The electronic structures and gas phase thermolyses of the cyclic 2-tetrazenes 2 and 3 and of open chain 1,1,4,4-tetramethyl-2-tetrazene (1) have been studied by photoelectron spectroscopy. While the six-membered ring compound 2 yields 1-methylmethylenamine (6) and nitrogen as fragments, the seven-membered ring compound 3 is contracted to 1,2-dimethylpyrazolidine (11). The acyclic 2-tetrazene 1 prefers disproportionation to 6 and dimethylamine (7). Based on MNDO calculations the tonization potentials of 1–3 were assigned to molecular orbitals. Several conformations of 2 and 3 were calculated. Compound 2 shows a rigid boat conformation with equatorial methyl groups, while 3 can occupy several conformations of similiar energies. The different thermal decompositions of 1– 3 are explained. |
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