Mechanical Properties and Temperature and Pressure Effects on the Crystal Structure of (2S,3S,4R)-2,3,4-(Trinitratomethyl)-1-nitroazetidine (TMNA) by Single-Crystal X-ray Diffractometry and Density Functional Theory
Rosario C. Sausa,
Iskander G. Batyrev
Abstract:Knowledge of how crystalline materials react to external stimuli such as temperature, pressure, and stress is crucial for their screening, modification, and potential use. Here, we reveal and discuss the crystal structure of recently synthesized (2S,3S,4R)-2,3,4-(trinitratomethyl)-1-nitroazetidine [C 6 H 9 N 5 O 11 , (TMNA)] obtained by single-crystal X-ray diffractometry and calculated by solid-phase density functional theory (DFT) with the CASTEP code using Perdew−Burke− Ernzerhof functional optimized with t… Show more
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