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What is the optimal reaction conditions (temperature, concentration, and stoichiometry) for the preparation of 2,4,6-trinitrotoluene from toluene and nitric acid to achieve maximum yield and purity?

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The preparation of 2,4,6-trinitrotoluene  TNT  from toluene and nitric acid involves a nitration reaction, which is an electrophilic aromatic substitution reaction. The optimal reaction conditions for this reaction are as follows:1. Temperature: The nitration of toluene is an exothermic reaction, and controlling the temperature is crucial to avoid side reactions and decomposition of the reactants. The optimal temperature for the reaction is between 0C and 5C. The reaction mixture should be cooled using an ice bath to maintain this temperature range.2. Concentration: Concentrated nitric acid  HNO3  and concentrated sulfuric acid  H2SO4  are used in the reaction. The sulfuric acid acts as a catalyst and helps in the formation of the nitronium ion  NO2+ , which is the actual electrophile in the reaction. A typical concentration for the nitric acid is around 65-70%, while the sulfuric acid is usually around 98%.3. Stoichiometry: The stoichiometry of the reaction is as follows:C7H8  toluene  + 3 HNO3  nitric acid   C7H5N3O6  TNT  + 3 H2O  water To achieve maximum yield and purity, an excess of nitric acid is usually used to ensure complete nitration of the toluene. A typical molar ratio of toluene to nitric acid is 1:5.It is important to note that the synthesis of TNT is a multi-step process, involving the formation of mono-nitrotoluene and di-nitrotoluene intermediates. The reaction conditions mentioned above are for the initial nitration step. The subsequent nitration steps may require slightly different conditions, such as higher temperatures and different stoichiometric ratios of the reactants.Finally, it is essential to mention that the synthesis of TNT is hazardous and should only be performed by trained professionals in a controlled environment, as it involves the handling of highly reactive and potentially explosive chemicals.
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