(Pentafluoruphenyl)xenonium(II) cyanide, isocyanide, and fluoride in dichloromethane: A PCM/DFT study |
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| Authors: | S G Semenov Yu F Sigolaev A V Belyakov |
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| Institution: | (1) St. Petersburg State University, Universitetskii pr. 26, St. Petersburg, 198504, Russia;(2) St. Petersburg State Institute of Technology, St. Petersburg, Russia |
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| Abstract: | Calculations by the PCM/B3LYP/6-311G++(3d5f7)&;Xe-3-111G(3d5)PCM/B3LYP/6-311G-(3d5f7)&;Xe-3-111G(d5) method show that, despite the higher electronegativity of the nitrogen atom, the interaction between the CN? anion and the (pentaphenyl)xenonium(II) cation forms a xenon-carbon bond which is stronger by 6 kcal mol?1 than the direct ionic bond between CN? and Xe+. |
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