Both X-ray crystallography and electronic structure calculations using the cc-pVDZ basis set at the DFT B3LYP level were employed to study the explosive properties of triacetone triperoxide (TATP) and diacetone diperoxide (DADP). The thermal decomposition pathway of TATP was investigated by a series of calculations that identified transition states, intermediates, and the final products. Counterintuitively, these calculations predict that the explosion of TATP is not a thermochemically highly favored event. It rather involves entropy burst, which is the result of formation of one ozone and three acetone molecules from every molecule of TATP in the solid state. 相似文献
In this note, we prove that the CR manifold induced from the canonical parabolic geometry of a quaternionic contact (qc) manifold via a Fefferman-type construction is equivalent to the CR twistor space of the qc manifold defined by O. Biquard. 相似文献
Following the analysis of [1,2], we define appropriate hyperradius-distorted free incoming and outgoing waves (HDFW) that incorporate unphysical long-range effects of the hyperradial-adiabatic (HA) treatment of the three-body scattering problem. 相似文献
Hexafluorobutyne (CF3CCCF3 = Hfb) reacts with Cp2NbH3 (Cp = η5-C5H5) affording five new complexes I–V, whose structures have been studied by mass, Ir, ESR and NMR spectroscopy. The X-ray study of II shows the presence of a planar NbC4 ring Nb—C(1): 2.25(5); C(1)—C(2): 1.31(7); C(2)—C(3): 1.53(8); C(3)—(4): 1.34(7); C(4)—Nb: 2.23(5) Å. With trifluoropropyne (CF3CCH = tfp), only the analog of III, i.e. Cp2NbFf(tfpH), has been isolated. 相似文献