Abstract
Crystalline structures of trimethylamine N-oxide (TMAO) and its isomorphic, perdeuterated analogue (TMAO-d9) were investigated using Raman spectroscopy, X-ray crystallography, and electronic structure theory. Shifts to higher vibrational energy were observed in both Raman Under liquid Nitrogen Spectroscopy (RUNS) and high pressure Raman spectroscopy studies. Agreement between experimental Raman spectra and electronic structure computations performed on individual TMAO molecules was poor; however, better agreement was obtained when model unit cells were considered. These results also show that TMAO-d9′s spectra are significantly less perturbed than those for TMAO, suggesting weaker interactions between neighboring TMAO molecules when deuterated.
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