Copolymerization of tetrahydrofuran with certain oxetanes

Gorin, Yu.A.; Rodina, E.I.; Kozlova, N. V.; Nel'son, K.V.

doi:10.1016/0032-3950(69)90206-8

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1997

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“…For the path II reaction, the rate constant k (II) was calculated using transition state theory . We evaluated using the Gorin model − in which the reaction is assumed to proceed when the attractive force is larger than the centrifugal force. The parameters in the Gorin model are the reduced masses of fragments and the attractive force constant in the assumed inverse R 6 potential.…”

Section: Resultsmentioning

confidence: 99%

Ab Initio Study of RDX Decomposition Mechanisms

1997

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The mechanism of the gas phase unimolecular decomposition of hexahydro-1,3,5,-trinitro-1,3,5,-triazine (RDX) has been investigated using first principles gradient-corrected density functional theory. We have calculated the potential energy profile for two previously suggested dissociation channels: (I) N−NO2 bond rupture, and (II) concerted ring fission to three methylenenitramine molecules. The activation barriers for channels I and II are predicted to be 34.2 and 52.5 kcal/mol at the B-PW91/cc-pVDZ level, respectively. We have performed a simple transition state theory analysis which indicates that the prefactors for channel I and II are roughly 7 × 1017 and 1 × 1017 s-1, respectively. Thus, our results suggest that path I is the dominant channel in gas phase thermal RDX decomposition.

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