17th International Conference on Fundamental and Applied Aspects of Physical Chemistry (Proceedings, Volume II) (2024) [O-02-SL, pp. 595]
AUTHOR(S) / AUTOR(I): Jasmina J. Lazarević 
, Snežana Uskoković-Marković , Jelena Mitrić and Nenad Lazarević
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DOI: 10.46793/Phys.Chem24II.595L
ABSTRACT / SAŽETAK:
The Raman spectra of atorvastatin calcium trihydrate (ATC) were systematically investigated across a temperature range from 100 K to 460 K, revealing intricate vibrational and structural dynamics. Key observations included temperature-induced changes in spectral features, with significant transformations at 420 K, where intermolecular vibrations were strongly suppressed, indicating a collapse in crystal structure and potential formation of a liquid crystalline phase. This phase transition was evidenced by the disappearance of well-defined peaks and the appearance of broad hump-like structures, suggesting residual order before complete isotropic melting at 460 K. The study focused on both intramolecular and intermolecular vibrations, with the latter being prominent below 175 cm−1. Temperature variations affected Raman modes, notably around 420 cm−1, 490 cm−1, and 635 cm−1, reflecting structural and electronic changes. The investigation highlighted the stepwise dehydration of ATC, especially between 320 K and 380 K, supporting prior findings. These raveled changes provide extremely usable insights into the thermal adaptability and structural responsiveness of ATC, offering implications for its stability and performance in pharmaceutical applications.