Ibuprofen-nicotinamide cocrystal polymorphs: terahertz spectroscopy and DFT calculations

Yong Du; Yaqi Jing; Jiadan Xue; Jianjun Liu; Jianyuan Qin; Zhi Hong

doi:10.1117/12.3037195

8 November 2024 Ibuprofen-nicotinamide cocrystal polymorphs: terahertz spectroscopy and DFT calculations

Yong Du, Yaqi Jing, Jiadan Xue, Jianjun Liu, Jianyuan Qin, Zhi Hong

Author Affiliations +

Proceedings Volume 13247, Infrared, Millimeter-Wave, and Terahertz Technologies XI; 132470T (2024) https://doi.org/10.1117/12.3037195
Event: SPIE/COS Photonics Asia, 2024, Nantong, Jiangsu, China

Conference Poster

Abstract

In this paper, two IBU-NIC cocrystal polymorphs of ibuprofen (IBU) and nicotinamide (NIC) were synthesized by melt recrystallization, solution evaporation and solvent milling, respectively. IBU, NIC, physical mixtures and their corresponding two cocrystals were characterized by terahertz (THz) spectroscopy. In addition, the theoretical structures of the two cocrystals of IBU-NIC were optimized and simulated by density functional theory (DFT) using Gaussian 16 software to obtain rich vibration mode information. By comparing the simulated results with the experimental results, the most reasonable molecular structures and vibrational modes for the preparation of IBU-NIC cocrystal polymorphs could be determined.

(2024) Published by SPIE. Downloading of the abstract is permitted for personal use only.

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Yong Du, Yaqi Jing, Jiadan Xue, Jianjun Liu, Jianyuan Qin, and Zhi Hong "Ibuprofen-nicotinamide cocrystal polymorphs: terahertz spectroscopy and DFT calculations", Proc. SPIE 13247, Infrared, Millimeter-Wave, and Terahertz Technologies XI, 132470T (8 November 2024); https://doi.org/10.1117/12.3037195

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