Abstract
Density functional theory (DFT) using both gradient-corrected (PWP) and hybrid (B3LYP) functionals has been used to investigate the geometrical structures, harmonic vibrational frequencies and binding energies of the ScCO2, TiCO2, NiCO2, and CuCO2 systems. Eight possible coordination modes and the species produced by the insertion of the metal into the C-O bond have been considered. Results show that the interactions of copper and nickel atoms with CO2 are endothermic processes, while scandium and titanium are able to form stable complexes. In addition, we found that the Ti atom inserts spontaneously into the C-O bond while a barrier of 6.4 kcal/mol is required for Sc insertion.
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Mele, F., Russo, N., Toscano, M., Illas, F. (2000). Theoretical Study of the Interaction of Carbon Dioxide with Sc, Ti, Ni, and Cu Atoms. In: Maruani, J., Minot, C., McWeeny, R., Smeyers, Y.G., Wilson, S. (eds) New Trends in Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 7. Springer, Dordrecht. https://doi.org/10.1007/0-306-46950-2_9
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DOI: https://doi.org/10.1007/0-306-46950-2_9
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