Computational Predictions of the Hydrolysis of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitroanisole (DNAN)

Chemical Compounds

• 2,4-dinitroanisole 79%
• 2,4,6-trinitrotoluene 60%
• Meisenheimer Rearrangement 39%
• Nucleophilic Aromatic Substitution 33%
• Arene 28%
• Hydrolysis 28%
• Carbon Atom 21%
• Proton 17%
• 2,4-dinitroaniline 15%
• Gibbs Free Energy 13%
• Plane Wave 12%
• Simulation 11%
• Density Functional Theory 11%
• Anion 10%
• Methoxy Group 10%
• Alkaline Hydrolysis 10%
• Ab Initio Calculation 7%
• Methyl Group 7%
• Hydroxyl 7%
• Molecular Dynamics 6%
• Chemical Transformation 5%
• Methanol 5%
• Energy 4%

Medicine & Life Sciences

• 2,4-dinitroanisole 100%
• Trinitrotoluene 73%
• Carbon 44%
• Hydrolysis 42%
• Density Functional Theory 31%
• Protons 27%
• 2,4-dinitroaniline 21%
• hydroxide ion 20%
• Anions 19%
• Molecular Dynamics Simulation 10%
• Hydroxyl Radical 10%
• Methanol 9%

Physics & Astronomy

• trinitrotoluene 60%
• hydrolysis 51%
• carbon 25%
• predictions 24%
• substitutes 17%
• protons 14%
• anions 14%
• free energy 12%
• activation 12%
• density functional theory 11%
• organic compounds 9%
• attack 8%
• methyl alcohol 7%
• attachment 7%
• molecular orbitals 7%
• plane waves 6%
• simulation 5%
• molecular dynamics 5%
• energy 2%