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• W2950051130 abstract "The relevant parts of the potential energy surfaces of nitrogen-rich ion involving the synthesis and dissociation reaction pathways of N4H2F+ (isomer 2) and the isomerization reactions of N4H2F+ isomers were investigated. Eight isomers and five transition state structures were optimized by Hartree−Fork, hybrid density functional theory, and MP2 methods. The barriers of synthesis and dissociation reactions for isomer 2 were predicted to be 68.2, 69.3, and 53.8 kcal/mol and 11.8, 30.8, and 25.8 kcal/mol corrected by zero-point vibrational energy at the above-mentioned three levels, respectively. The experimental synthesis of isomer 2 is a challenge because of the high barrier and exothermicity. However, in condensed phase using catalysts, it is perhaps feasible. The exothermicity of isomer 2 for the first step of dissociation is 48.4 kcal/mol, and isomer 2 is 134.1 kcal/mol higher than that of N2H+ + HF + N2 at the MP2 level. The high oxidative property of the F atom, contained in the ion N4H2F+, marks this cation as a high effectiveness high energy density material when combined with an appropriate energetic anion. In addition, the results involving the structures and stability of N4H2F+ isomers were also reported." @default.
• W2950051130 created "2019-06-27" @default.
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• W2950051130 date "2002-10-01" @default.
• W2950051130 modified "2023-09-23" @default.
• W2950051130 title "Theoretical Study of the Potential Energy Surfaces of Nitrogen-Rich Ion N₄H₂F⁺" @default.
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• W2950051130 doi "https://doi.org/10.1021/jp020913a" @default.
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