Temperature dependent Raman and DFT study of creatine

• Raman spectroscopy to study the temperature dependent behavior of creatine.
• Hydrogen bonded aggregates of creatine optimized using DFT.
• Correlation of experimental and theoretical results at low temperatures.
• Role of charge transfer, force const. and reduced mass on peak shift and linewidth.

Temperature dependent Raman spectra of creatine powder have been recorded in the temperature range 420–100 K at regular intervals and different clusters of creatine have been optimized using density functional theory (DFT) in order to determine the effect of temperature on the hydrogen bonded network in the crystal structure of creatine. Vibrational assignments of all the 48 normal modes of the zwitterionic form of creatine have been done in terms of potential energy distribution obtained from DFT calculations. Precise analysis gives information about thermal motion and intermolecular interactions with respect to temperature in the crystal lattice. Formation of higher hydrogen bonded aggregates on cooling can be visualized from the spectra through clear signature of phase transition between 200 K and 180 K.

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