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• W2005803538 abstract "Dimethylnitramine (DMNA) is used as a model system for investigating accurate and efficient electronic structure methods for nitramines. Critical points on the potential energy surfaces of DMNA, CH3NCH3, CH3NCH2, NO2, HONO, and the transition state to HONO elimination were located through geometry optimizations using the B1LYP, B3LYP, MPW1PW91, and BH&HLYP density functional methods, in addition to MP2, G2(MP2), and QCISD ab initio theories using the cc-pVDZ basis set. For cost-effective determination of nitramine reaction energetics, highly correlated single-point calculations at DFT geometries are recommended. Our best estimated reaction enthalpies for N−N bond scission and HONO elimination are 41.6 and −0.9 kcal/mol, respectively, determined at the QCISD(T)//QCISD level of theory. These numbers can be reproduced to within 1.3 kcal/mol for the N−N bond and to within 0.5 kcal/mol for the HONO reaction by calculating QCISD(T) energies at B1LYP geometries, thus saving considerable computational cost without sacrificing accuracy. Using the same strategy, the transition state energy for HONO elimination can be modeled to within 0.1 kcal/mol of the QCISD(T)//QCISD result." @default.
• W2005803538 created "2016-06-24" @default.
• W2005803538 creator A5026596166 @default.
• W2005803538 creator A5050401984 @default.
• W2005803538 date "1999-10-15" @default.
• W2005803538 modified "2023-10-13" @default.
• W2005803538 title "High-Level ab Initio and Density Functional Theory Evaluation of Combustion Reaction Energetics: NO₂ and HONO Elimination from Dimethylnitramine" @default.
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• W2005803538 doi "https://doi.org/10.1021/jp9925029" @default.
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