Abstract
2,4,6-trinitrotoluene, known as TNT is a widely used high explosive material. Its disastrous effects to health are reported but how it executes those effects biochemically has been scarcely studied. On the other hand, dopamine is an important endogenous catecholamine. The present study deals with interaction of TNT and dopamine within the restrictions of density functional theory at the level of B3LYP/6-31+G(d). Some structural, quantum chemical and spectral properties are obtained for TNT + dopamine composite. They may form two electronically stable π-π complex, TNT acting as π-acceptor and dopamine is the donor. Thermo chemical calculations indicate that formation of the complexes are unfavorable at the standard conditions but the endo-form of the complex is less unfavorable compared to the exo-form.
Highlights
2,4,6-Trinitrotoluene is a chemical compound with the formula C6H2(NO2)3CH3
They may form two electronically stable π-π complex, TNT acting as π-acceptor and dopamine is the donor
It is sometimes used as a reagent in chemical synthesis, but it is best known as an explosive material with convenient handling properties
Summary
2,4,6-Trinitrotoluene (or 2-methyl-1,3,5-trinitrobenzene) is a chemical compound with the formula C6H2(NO2)3CH3. 2,4,6-Trinitrotoluene enters the environment in waste waters and solid wastes resulting from the manufacture of the compound, the processing and destruction of bombs and grenades, and the recycling of explosives. The complex and expensive equipment needed to perform these tests is generally available only at specialized laboratories [6] Another simpler, but less specific, test of 2,4,6-trinitrotoluene exposure is a change in the color of urine to amber or deep red [5]. But less specific, test of 2,4,6-trinitrotoluene exposure is a change in the color of urine to amber or deep red [5] This change results from the presence of breakdown products and may indicate that person has been exposed to 2,4,6trinitrotoluene. None of these tests can predict whether a person exposed to 2,4,6trinitrotoluene will experience any health effects related to the exposure
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