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- W2040983629 abstract "Initial pathways and the kinetics of unimolecular dissociation of dimethylnitramine (DMNA) solvated in tetrahydrofuran (THF) are studied using density functional theory (DFT). The temperaturedependent kinetic rates at ambient pressure are estimated using variational transition-state theory (TST) combined with atomic basis, hybrid DFT and a continuum solvation model. Dynamical trajectories of dissociating DMNA surrounded by THF molecules in a periodic cell are calculated using molecular dynamics (MD) based on planewave, gradient-corrected DFT. The TST and MD simulations show that, similar to the gas phase, homolyticN-N bond scission/NO2 elimination is the dominant initial pathway of the unimolecular dissociation. Unlike the gas phase, the NO2 radical, trapped by the solvent cage, rapidly abstracts hydrogen from the aminyl radical or the solvent, forming HONO. A small fraction of the MD trajectories also revealed direct H abstraction from the solvent or by the solvent molecules." @default.
- W2040983629 created "2016-06-24" @default.
- W2040983629 creator A5079227553 @default.
- W2040983629 date "2012-01-01" @default.
- W2040983629 modified "2023-10-13" @default.
- W2040983629 title "Mechanisms of condensed-phase dissociation of nitramines: A density-functional study" @default.
- W2040983629 doi "https://doi.org/10.1063/1.3686513" @default.
- W2040983629 hasPublicationYear "2012" @default.
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