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Synthesis, spectroscopic and electrochemical characterization, and DFT study of seventeen C70(CF3)n derivatives (n=2, 4, 6, 8, 10, 12).
Popov, Alexey A; Kareev, Ivan E; Shustova, Natalia B; Lebedkin, Sergey F; Strauss, Steven H; Boltalina, Olga V; Dunsch, Lothar.
Afiliação
  • Popov AA; Chemistry Department, Moscow State University, Moscow 119992, Russia. popov@phys.chem.msu.ru
Chemistry ; 14(1): 107-21, 2008.
Artigo em Inglês | MEDLINE | ID: mdl-17972264
ABSTRACT
Eight new C70(CF3)n derivatives (n=2, 6, 10, 12) have been synthesized and characterized by UV/Vis and 19F NMR spectroscopy, cyclic voltammetry, and quantum chemical calculations at the DFT level of theory. Nine previously known derivatives of C70(CF3)n with n=2-12 were also studied by cyclic voltammetry (and seven of them by UV/Vis spectroscopy for the first time). Most of the 17 compounds exhibited two or three reversible reductions at scan rates from 20 mV s(-1) up to 5.0 V s(-1). In general, reduction potentials for the 0/- couple are shifted anodically relative to the C70 0/-) couple. However, the 0/- E1/2 values for a given composition are strongly dependent on the addition pattern of the CF3 groups. The data show that the addition pattern is as important, if not more important in some cases, than the number of substituents, n, in determining E1/2 values. An analysis of the DFT-predicted LUMOs indicates that addition patterns that have non-terminal double bonds in pentagons result in derivatives that are strong electron acceptors.

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Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: Chemistry Assunto da revista: Química Ano de publicação: 2008 Tipo de documento: Artigo País de afiliação: Federação Russa