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

Isabela Dancini-Pontes,Rodrigo M. Pontes

Computational and Theoretical Chemistry（2022）

Cited 1|Views6

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Abstract

•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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