Various advancements in energy applications such as batteries are of significance due to their storage capacity and productivity. Silica species, such as silica nanoparticles, greatly influence the proficiency of these energy storage devices. Silanol groups influence the functionalization of surfaces through their hydrogen bond dynamics. Triphenylsilanol’s crystalline structure has properties that are examined through solid-state nuclear magnetic resonance (NMR) spectroscopy at variable temperatures ranging from –150 °C to 120 °C. Specifically, the 29Si chemical shift anisotropy (CSA) and 1H T1 spin-lattice relaxation times are studied. CSA, observed in the intensities of spinning sidebands, is assessed via Herzfeld-Berger Analysis. The accuracy of the CSA values was enhanced by using Simpson, a numerical simulation program. Three principal components of the CSA (δ11, δ22, and δ33) can be related to molecular structure through quantum mechanical calculations. Such CSA calculations were performed using the density functional theory (DFT) program Quantum Espresso for available crystal structures

Analysis of 29Si chemical shift anisotropy and 1H T1 spin-lattice relaxation of triphenylsilanol via variable temperature solid-state NMR spectroscopy

251st National Meeting (2016)

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