Oxygen-platinum interaction in alcohol-platinum clusters: Substituent effect and implications to reactivity

Isabela Dancini-Pontes,Rodrigo M. Pontes

Computational and Theoretical Chemistry（2022）

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摘要

•Complexation energies with Pt cluster for alcohols and related molecules.•Statistical modeling in terms of isolated molecules.•Statistical modeling in terms of natural bond orbitals (NBO) interactions.•Activation energies interpreted based on ground-state energies.

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