Structure and charge density of a C60-fullerene derivative based on a high resolution synchrotron diffraction experiment at 100 K

Armin Wagner, Ralf Flaig, Dieter Zobel, Birger Dittrich, Petra Bombicz, Marianna Strümpel, Peter Luger, Tibor Koritsanszky, Hans Georg Krane

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Abstract

The experimental charge density of a highly substituted fullerene derivative, the Th-symmetrical dodekakis-(ethoxycarbonyl)-C60-fullerene cocrystallized with difluorobenzene, C102H60O24·2C6H4F 2, was determined, on the basis of a high-resolution synchrotron/CCD data set of more than 350 000 reflections. A full topological analysis, using Bader's AIM theory, was performed. Experimental bond critical point (BCP) properties, obtained by three multipole models, were compared to each other and to those derived by theoretical methods from HF/6-31G** and from B3LYP/6-31G** calculations, ρ(rBCP) vs bond distance relationships were investigated for the different experimental and theoretical models. Based on linear fits obtained for experimental model densities, ρ(rBCP) values of further C-C bonds can be predicted. Due to substitution, this C60 derivative has six chemically different C-C bonds. A statistical analysis of the BCP properties for these bonds was carried out to explore the reproducibility of different topological descriptors.

Original languageEnglish
Pages (from-to)6581-6590
Number of pages10
JournalJournal of Physical Chemistry A
Volume106
Issue number28
DOIs
Publication statusPublished - Jul 18 2002

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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    Wagner, A., Flaig, R., Zobel, D., Dittrich, B., Bombicz, P., Strümpel, M., Luger, P., Koritsanszky, T., & Krane, H. G. (2002). Structure and charge density of a C60-fullerene derivative based on a high resolution synchrotron diffraction experiment at 100 K. Journal of Physical Chemistry A, 106(28), 6581-6590. https://doi.org/10.1021/jp0145199