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• W2046031585 abstract "Ab initio harmonic force fields were computed using the Becke3−Lee−Yang−Parr hybrid density functional with the standard 6-31G* basis set for dimethylnitramine, for dimethylamino radical, and for the transition structure for five-center elimination of HONO from dimethylnitramine. These force fields were used to calculate the primary deuterium kinetic isotope effect for the HONO elimination, and the secondary isotope effect for the N−N bond homolysis of dimethylnitramine. The computed primary effect is kH/kD6 = 4.21, and the computed secondary effect is kH/kD6 = 1.40, both at 240 °C. Comparison with the experimentally observed isotope effect of 1.57 for decomposition of dimethylnitramine-d6 in solution at 240 °C suggests a significant part of the observed effect is due to the secondary effect on N−N bond homolysis. Similar β secondary deuterium isotope effects are expected for the N−NO2 cleavages that initiate the decompositions of the nitramine explosives HMX and RDX." @default.
• W2046031585 created "2016-06-24" @default.
• W2046031585 creator A5032478580 @default.
• W2046031585 creator A5043047092 @default.
• W2046031585 date "1997-02-01" @default.
• W2046031585 modified "2023-09-28" @default.
• W2046031585 title "Ab Initio Density Functional Calculations of Deuterium Kinetic Isotope Effects for Decomposition of Dimethylnitramine" @default.
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• W2046031585 doi "https://doi.org/10.1021/jp962326t" @default.
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