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- W2030402857 abstract "Abstract High‐quality DFT calculations are employed to estimate the arene exchange energies for reactions of general formula: For C 60 and C 70 complexes of Cr(CO) 3 , full geometry optimizations at the DFT level using moderately large basis sets were performed, while for the other systems a hybrid approach was developed in which the geometries were obtained at the PM3(tm) level and the energetics were evaluated at the DFT level. C 70 is shown to be a slightly better arene ligand than C 60 ; however, no enhancements of arene‐like bonding capabilities are seen for C 78 and C 84 relative to C 70 . Explicit calculation of a series of exchange energies at the DFT level using both DFT and PM3(tm) geometries demonstrates that PM3(tm) geometries are sufficiently accurate for the calculation of energetics at a higher theoretical level, but PM3(tm) calculations are inadequate for a quantitative assessment of exchange energies. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1881–1886, 2001" @default.
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- W2030402857 date "2001-10-02" @default.
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- W2030402857 title "Ability of fullerenes to act as ?6 ligands in transition metal complexes. A comparative PM3(tm)-density functional theory study" @default.
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- W2030402857 doi "https://doi.org/10.1002/jcc.1138" @default.
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