Structural transformation of methyl urotropine perchlorate under high pressure.

Based on the first-principles calculations of density functional theory (DFT), the crystal structure, molecular structure, electronic properties, and optical absorption properties of methyl urotropine perchlorate under hydrostatic compression in the range of 0 ~ 100 GPa were calculated. The results show that the crystal structure of methyl urotropine perchlorate undergoes two structural transformations under hydrostatic compression. The H1A-H1B bond breaks at 25 GPa, generating two new covalent bonds N3-H1A and O1-H1B. The covalent bonds of O2A-C1 and Cl1-H3A are formed at 85 GPa. The compression ratio of lattice constants (a, b, c) and unit cell volume change abruptly at 25 GPa and 85 GPa, respectively. The conclusion that new bonds are formed under high pressure is further demonstrated by analyzing the partial density of states (PDOS) of N3, H1A, O1, H1B, O2A, C1, Cl1, and H3A atoms. The absorption spectrum showed that the absorption peak of methyl urotropine perchlorate gradually enhanced with the increase of pressure and the highest absorption peak shifted to high frequency. Highlights: The structure of methyl urotropine perchlorate was optimized, and its lattice constants (a, b, c, and V) and compression ratios at different pressures were calculated. Methyl urotropine perchlorate undergoes two structural transitions at pressurization to 25 GPa and 85 GPa, with the breaking of old bonds and the formation of new bonds. The DOS of methyl urotropine perchlorate was analyzed, further confirming the structural transformation by high pressure. The effect of high pressure on optical absorption properties was investigated. [ABSTRACT FROM AUTHOR]