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Keywords:

  • DFT;
  • C60;
  • PITN;
  • charge transfer;
  • excited state

Abstract

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