Quantum-Chemical Investigation of Structure and Vibration Spectrum of [C(NPCl3)3]+ Cation |
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| Authors: | S. G. Semenov Yu. F. Sigolaev |
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| Affiliation: | (1) St. Petersburg State University, St. Petersburg, Russia |
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| Abstract: | Structural parameters of the cation [C(NPCl3)3]+ in vacuum and in acetonitrile are calculated by the methods RHF/6-311G(3d6), RHF/6-31(3d5) and B3LYP/6-311(3d5f7). Formation energy of the free adduct (MeCN) 2[C(NPCl3)3]+ is calculated and nonspecific character of interaction of the cation with liquid acetonitrile is established. Vibration spectrum of the cation is calculated and theoretical interpretation of IR and Raman spectra of the salt [C(NPCl3)3]+[SbCl6]? is refined. |
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