Complexes of C60 with cyclic oligoisothianaphthenes. A theoretical study

Manuel Garcia, David Alejandro Hernández, Patricia Guadarrama, Serguei Fomine

Resultado de la investigación: Contribución a una revistaArtículo

Resumen

Complexes of C60 with cyclic and linear oligoisothianaphthenes containing 8 and 12 repeating units have been modeled at M05-2X/6-311G**//M05- 2X/6-31G* level of theory. Basis set superposition error (BSSE) corrected binding energies of neutral donor-acceptor complexes vary from 6 to 14 kcal/mol depending on the complex arquitecture and donor type. The inclusion complexes formed by C60 and cyclooligoisothianaphthenes containing 8 repeating units were found to be the most stable ones due close matching between host and guest molecules. Only weak charge transfer from oligoisothianaphthene to C60 fragment (< 0.04 electron) is detected in the ground state while almost complete electron transfer from oligoisothianaphthenes fragments to C60 has been found in the excited state. One electron oxidation or reduction in most of the cases slightly increases binding energies of the complexes with positive charge being totally concentrated at oligoisothianaphthenes fragment while in anion radicals the negative charge is located entirely at C60 moiety. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

Idioma originalInglés
Páginas (desde-hasta)2868-2874
Número de páginas7
PublicaciónInternational Journal of Quantum Chemistry
Volumen112
N.º17
DOI
EstadoPublicada - 5 sep 2012

Huella dactilar

fragments
Binding energy
Electrons
binding energy
Excited states
Ground state
Anions
Charge transfer
electron transfer
electrons
charge transfer
inclusions
anions
Oxidation
oxidation
Molecules
ground state
excitation
molecules

Citar esto

Garcia, Manuel ; Hernández, David Alejandro ; Guadarrama, Patricia ; Fomine, Serguei. / Complexes of C60 with cyclic oligoisothianaphthenes. A theoretical study. En: International Journal of Quantum Chemistry. 2012 ; Vol. 112, N.º 17. pp. 2868-2874.
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Complexes of C60 with cyclic oligoisothianaphthenes. A theoretical study. / Garcia, Manuel; Hernández, David Alejandro; Guadarrama, Patricia; Fomine, Serguei.

En: International Journal of Quantum Chemistry, Vol. 112, N.º 17, 05.09.2012, p. 2868-2874.

Resultado de la investigación: Contribución a una revistaArtículo

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AU - Guadarrama, Patricia

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KW - C60

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KW - PITN

KW - charge transfer

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