Terahertz spectroscopic characterizations and DFT calculations of indomethacin cocrystals with nicotinamide and saccharin
| Autor: | Guohao Xu, Xiaohua Deng, Yingxiang Cai, Qi Zhou, Peixin Jing, Li Xu, Yin Li |
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| Rok vydání: | 2020 |
| Předmět: |
Niacinamide
Work (thermodynamics) Terahertz radiation Phonon Indomethacin 02 engineering and technology 010402 general chemistry 01 natural sciences Cocrystal Analytical Chemistry chemistry.chemical_compound Saccharin Solubility Absorption (electromagnetic radiation) Instrumentation Spectroscopy Density Functional Theory Terahertz Spectroscopy Nicotinamide Chemistry 021001 nanoscience & nanotechnology Atomic and Molecular Physics and Optics 0104 chemical sciences Terahertz spectroscopy and technology Physical chemistry 0210 nano-technology |
| Zdroj: | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 249 |
| ISSN: | 1873-3557 |
| Popis: | Co-crystallization is an effective strategy to improve the drug properties such as solubility and stability. However, its thermodynamic backgrounds, especially lattice vibration, haven't been fully understood. In this work, indomethacin (IND) cocrystals formed with nicotinamide (NIC) and saccharin (SAC) are successfully characterized by using terahertz spectroscopy. DFT calculations at PBE-D3 level with and without constrained unit cell are performed to predict the absorption peaks at spectral range. The results suggest that the DFT calculations with constrained unit cell achieve a better agreement with experimental observations. Based on the optimized geometries and calculated phonons, the thermodynamic contributions from lattice vibrations to cocrystal formations are further evaluated. The findings reveal that the vibrational energy plays a comparable role with electronic energy, but has an opposite impact on these two cocrystal formations. |
| Databáze: | OpenAIRE |
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