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- W3146762455 abstract "First-principle calculations have allowed us to gain insight into the high-pressure effect on the azide-tet- razole chain-ring conversion of crystalline 2-azido-4,6- dichloro-1,3,5-triazine in the range of 0-90 GPa. The local density approximation with Ceperley-Alder exchange- correlation potential parameterized by Perdew and Zunger has been adopted. With the increase in pressure, the unit cell lattice parameters (a, b, and c), molecular geometries (bond lengths, interatomic distance, and bond angles), atom charges, bond populations, band gap, and density of states change gradually and regularly except at 13, 47, and 59 GPa due to the structural transformation. The azido angle reaches to the maximum at 12 GPa and then bends to 170.76 at 13 GPa, but the azido group is approximately linear. From 47 GPa, the azido group loses the linearity and bends evidently. When the pressure is boosted to 59 GPa, the azido group cyclizes completely and a five- membered tetrazole ring is built, that is, the azide-tetrazole chain-ring conversion occurs. This tetrazole structure keeps unchanged under higher pressures till 90 GPa. The volumes of unit cell and densities vary stably, and no obvious discontinuity happens owing to the structural transformation, while a small discontinuity appears in the total energy at 59 GPa. The calculated thermodynamic functions suggest that the azide-tetrazole conversion may be facile to progress according to the fundamentals of chemical thermodynamics." @default.
- W3146762455 created "2021-04-13" @default.
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- W3146762455 date "2012-01-01" @default.
- W3146762455 modified "2023-09-27" @default.
- W3146762455 title "High-pressure studies on azido-tetrazole chain-ring conversion in crystalline 2-azido-4,6-dichloro-1,3,5-triazine" @default.
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