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- W1978479416 abstract "Modified Neglect of Differential Overlap (MNDO) and MNDO/d based semiempirical methods are widely employed to explore structure and thermochemistry of molecular systems. In this work, the AM1/d method has been parametrized for systems containing platinum. The proposed scheme delivers excellent performance for binding energies of Pt complexes with ethylene and large π conjugated hydrocarbons. The estimated bond energies accurately reproduce the results of MP4(SDQ) calculations and show significant improvement over DFT (B3LYP and M05) data. We apply the AM1/d scheme to explore the structure and thermochemistry of several Pt compounds with C60 and C70. The calculated binding energies of bare Pt atoms and [Pt(PH3)2] units to the fullerenes are 75 and 45 kcal/mol, respectively. We find that coordination of a single metal center to C60 activates the fullerene cage making subsequent coordination of Pt more favorable. The bond energy [C60−PtC60] is calculated to be 65 kcal/mol. The estimated reaction enthalpies are useful for exploring the stability of PtxC60 polymer systems and their interaction with phosphines. AM1/d predicts a very low barrier to rotation of the coordinated fullerenes in [Pt(C60)2]. The AM1/d scheme is computationally very efficient and can be employed to obtain fast quantitative estimates for binding energies and structural parameters of Pt complexes with large π conjugated systems like fullerenes and carbon nanotubes." @default.
- W1978479416 created "2016-06-24" @default.
- W1978479416 creator A5013154278 @default.
- W1978479416 date "2009-07-02" @default.
- W1978479416 modified "2023-09-24" @default.
- W1978479416 title "Thermochemistry of Pt−Fullerene Complexes: Semiempirical Study" @default.
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- W1978479416 doi "https://doi.org/10.1021/jp902926s" @default.
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