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Energetic Disorder in Higher Fullerene Adducts: A Quantum Chemical and Voltammetric Study
Author(s) -
Frost Jarvist Moore,
Faist Mark Anton,
Nelson Jenny
Publication year - 2010
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.201002189
Subject(s) - homo/lumo , fullerene , materials science , organic solar cell , conjugated system , molecule , polymer solar cell , molecular orbital , chemical physics , computational chemistry , energy conversion efficiency , organic chemistry , polymer , chemistry , optoelectronics , composite material
Predicting Energetic Disorder : A quantum chemical method is used to calculate the LUMO energies of all possible isomers of the bis and tris adducts of the fullerene, [6,6]‐phenyl‐C61‐butyric acid methyl ester (PCBM). The calculated energy level distributions agree well with the observed mean and spread of LUMO energies as determined using solution differential pulse voltammetry (DPV). We propose this method as a powerful tool for the design and functional optimisation of novel fullerenes, as well as other classes of pi‐conjugated molecules with multiple isomers.