Characterization of the electronic structure of the Cp^MePtMe₃ complex for the development of a new generation of hydrosilation catalysts for silicon polymers

Hydrosilation is a common reaction employed for silicon polymer product synthesis and specifically paper release coatings (1). Currently, the industrial process requires a high heat curing processes and higher than desired loading of precious metal catalyst. There have been recent reports on photoreactive platinum catalysts that allow for UV or even visible light curing (2). It has been demonstrated that cyclopentadienyl platinum complexes have a higher photochemical activity than the commonly used Pt catalyst, Pt(acac)₂ (1). In this study, we use density functional theory (DFT), optical and nuclear magnetic resonance (NMR) spectroscopy to determine the electronic structure of Cp^MePtMe₃ catalyst. We use experimentally determined absorption maxima, NMR chemical shifts, and molecular orbital structure in conjunction with the excited state energies, charge density distribution, and NMR chemical shifts calculated by DFT methods to characterize the catalytic, photophysical, and chemical properties of the Cp^MePtMe₃ catalyst. The goal is to understand the electronic structure of Cp^MePtMe₃ in order to design related molecules with improved catalytic performance.

 

(1) Xi, Lu et al., J. Appl. Polym. Sci., 2019, 136, 48251

(2) S. Marchi et al., J. Photochem. Photobiol. A, 2015, 303-304, 86-90