Simulating the pyrolysis of polyazides: a mechanistic case study of the [[P(N3)6]- anion.


Pyrolysis of the homoleptic azido complex [P(N(3))(6)](-) was simulated using density functional theory based molecular dynamics and analyzed further using electronic-structure calculations in atom-centered basis sets to calculate the geometries and electronic structures. Simulations at 600 and 1200 K predict a thermally induced and, on the simulation time… (More)
DOI: 10.1021/ic301178h


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