Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 186, Issue -, Pages 29-36Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2017.06.011
Keywords
Acyclovir; Fumaric acid; Cocrystal; Terahertz time-domain spectroscopy; Raman spectroscopy; Density functional theory
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Funding
- National Natural Science Foundation of China [21205110, 21202032]
- Science Foundation of Zhejiang Sci-Tech University (ZSTU) [1206841-Y0]
- Natural Science Foundation of Zhejiang Province [LY15B50004, LY16B030008]
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The vibrational spectra of solid-state acyclovir, fumaric acid and their cocrystal have been investigated by using terahertz time-domain spectroscopy (THz-TDS) and Raman spectroscopy at room temperature. In experimental THz spectra, the cocrystal has absorption peaks in 0.65, 0.94 and 1.10 THz respectively, while the raw materials are absolutely different in this region. Raman spectra also show similar results about differences between the cocrystal and raw materials. Density functional theory (DFT) was performed to simulate vibrational modes of different theoretical forms between acyclovir and fumaric acid. The calculation of theoretical THz spectra shows that O8=C7-N1-H27 and the carboxyl group-COOH establish a dimer theoretical cocrystal form by the hydrogen bonding effect, which makes contributions to the formation of absorption peaks in 0.70, 1.01 and 1.34 THz, and agrees well with experimental observations. The theoretical Raman result also indicates that this dimer form matches with experimental results. The characteristic bands of the cocrystal between acyclovir and fumaric acid are also assigned based on the simulation results from the DFT calculation. (C) 2017 Elsevier B.V. All rights reserved.
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