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Complexes of C60 with cyclic oligoisothianaphthenes. A theoretical study
Author(s) -
Garcia Manuel,
Hernández David Alejandro,
Guadarrama Patricia,
Fomine Serguei
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23263
Subject(s) - chemistry , excited state , ground state , molecule , moiety , charge (physics) , electron acceptor , acceptor , electron transfer , electron donor , electron affinity (data page) , ion , computational chemistry , radical , crystallography , stereochemistry , photochemistry , atomic physics , organic chemistry , physics , quantum mechanics , condensed matter physics , catalysis
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