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• W2290140082 endingPage "455702" @default.
• W2290140082 startingPage "455702" @default.
• W2290140082 abstract "The capability of reproducing the open circuit voltages (Voc) of 15 representative C60 fullerene derivatives was tested using the selected quantum mechanical methods (B3LYP, PM6, and PM7) together with the two one-electron basis sets. Certain theoretical treatments (e.g. PM6) were found to be satisfactory for preliminary estimates of the open circuit voltages (Voc), whereas the use of the B3LYP/6-31G(d) approach has been proven to assure highly accurate results. We also examined the structural similarity of 19 fullerene derivatives by employing principle component analysis (PCA). In order to express the structural features of the studied compounds we used molecular descriptors calculated with semi-empirical (PM6 and PM7) and density functional (B3LYP/6-31G(d)) methods separately. In performing PCA, we noticed that semi-empirical methods (i.e. PM6 and PM7) seem satisfactory for molecules, in which one can distinguish the aromatic and the aliphatic parts in the cyclopropane ring of PCBM (phenyl-C61-buteric acid methyl ester) and they significantly overestimate the energy of the highest occupied molecular orbital (EHOMO). The use of the B3LYP functional, however, is recommended for studying methanofullerenes, which closely resemble the structure of PCBM, and for their modifications." @default.
• W2290140082 created "2016-06-24" @default.
• W2290140082 creator A5029689432 @default.
• W2290140082 creator A5071767363 @default.
• W2290140082 date "2015-10-16" @default.
• W2290140082 modified "2023-10-16" @default.
• W2290140082 title "The performance of selected semi-empirical and DFT methods in studying C₆₀ fullerene derivatives" @default.
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• W2290140082 doi "https://doi.org/10.1088/0957-4484/26/45/455702" @default.
• W2290140082 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26472593" @default.
• W2290140082 hasPublicationYear "2015" @default.
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