Directly Insight Into the Inter- and Intramolecular Interactions of CL-20/TNT Energetic Cocrystal through the Theoretical Simulations of THz Spectroscopy.


Compared with cocrystal coformers, an explosive cocrystal has distinctive packing arrangements and complex intermolecular interactions. Identifying the spectral signatures of an explosive cocrystal and understanding the molecular low-frequency modes by means of the spectrum in the terahertz range are of great worth to the explicit mechanism of cocrystal… (More)
DOI: 10.1021/acs.jpca.5b10782


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