Abstract
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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
