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Structural features of 1,3,5-trifluorobenzene radical anion,as studied by optically detected ESR spectroscopy and quantum chemistry |
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| Authors: | S V Blinkova M M Vyushkova L N Shchegoleva I V Beregovaya V A Bagryansky Yu N Molin |
| Institution: | 1. Voevodsky Institute of Chemical Kinetics and Combustion, Siberian Branch of the Russian Academy of Sciences, 3 ul. Institutskaya, 630090, Novosibirsk, Russian Federation 2. Notre Dame Radiation Laboratory, Notre Dame, IN, 46556, USA 3. N. N. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch of the Russian Academy of Sciences, 9 prosp. Lavrentieva, 630090, Novosibirsk, Russian Federation |
| Abstract: | The ESR spectrum of 1,3,5-trifluorobenzene radical anion was obtained for the first time using optically detected ESR spectroscopy. Experimental data and results of a quantum chemical study of the potential energy surface (density functional theory B3LYP and BHHLYP methods) are indicative of fast interconversions between nonplanar conformations of this radical anion. |
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