Comprehensive Investigations of Kinetics of Alkaline Hydrolysis of TNT (2,4,6-Trinitrotoluene), DNT (2,4-Dinitrotoluene), and DNAN (2,4-Dinitroanisole)

Liudmyla Sviatenko; Chad Kinney; Leonid Gorb; Frances C. Hill; Anthony J. Bednar; Sergiy Okovytyy; Jerzy Leszczynski

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Comprehensive Investigations of Kinetics of Alkaline Hydrolysis of TNT (2,4,6-Trinitrotoluene), DNT (2,4-Dinitrotoluene), and DNAN (2,4-Dinitroanisole)

机译：TNT（2,4,6-三硝基甲苯），DNT（2,4-二硝基甲苯）和DNAN（2,4-二硝基苯甲醚）碱性水解动力学的综合研究

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Combined experimental and computational techniques were used to analyze multistep chemical reactions in the alkaline hydrolysis of three nitroaromatic compounds: 2,4,6-trinitrotoluene (TNT), 2,4-dinitrotoluene (DNT), and 2,4-dini-troanisole (DNAN). The study reveals common features and differences in the kinetic behavior of these compounds. The analysis of the predicted pathways includes modeling of the reactions, along with simulation of UV-vis spectra, experimental monitoring of reactions using LC/MS techniques, development of the kinetic model by designing and solving the system of differential equations, and obtaining computationally predicted kinetics for decay and accumulation of reactants and products. Obtained results suggest that DNT and DNAN are more resistant to alkaline hydrolysis than TNT. The direct substitution of a nitro group by a hydroxide represents the most favorable pathway for all considered compounds. The formation of Meisenheimer complexes leads to the kinetic first-step intermediates in the hydrolysis of TNT. Janovsky complexes can also be formed during hydrolysis of TNT and DNT but in small quantities. Methyl group abstraction is one of the suggested pathways of DNAN transformation during alkaline hydrolysis.

机译：结合实验和计算技术来分析三种硝基芳族化合物（2,4,6-三硝基甲苯（TNT），2,4-二硝基甲苯（DNT）和2,4-二苯三甲酰（ DNAN）。该研究揭示了这些化合物的动力学特性的共同特征和差异。预测途径的分析包括反应的建模，以及紫外线可见光谱的模拟，使用LC / MS技术的反应的实验监控，通过设计和求解微分方程组的系统来建立动力学模型，以及获得计算上的预测分解和积累反应物和产物的动力学。所得结果表明，DNT和DNAN比TNT更耐碱性水解。对于所有考虑的化合物，硝基被氢氧化物直接取代代表了最有利的途径。 Meisenheimer配合物的形成导致TNT水解的动力学第一步中间体。 Janovsky配合物也可以在TNT和DNT水解过程中形成，但数量很少。甲基提取是碱性水解过程中DNAN转化的建议途径之一。

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《Environmental Science & Technology》 |2014年第17期|10465-10474|共10页
作者
Liudmyla Sviatenko; Chad Kinney; Leonid Gorb; Frances C. Hill; Anthony J. Bednar; Sergiy Okovytyy; Jerzy Leszczynski;
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Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, 1325 J.R. Lynch Street, P.O. Box 17910, Jackson, Mississippi 39217-0510, United States, Kirovohrad Volodymyr Vynnychenko State Pedagogical University, Kirovohrad 25006, Ukraine;

Colorado State University-Pueblo, Pueblo, Colorado 81001, United States;

Badger Technical Services, Inc., San Antonio, Texas 78216, United States;

US Army ERDC, Vicksburg, Mississippi 39180, United States;

US Army ERDC, Vicksburg, Mississippi 39180, United States;

Department of Organic Chemistry, Oles Honchar Dnipropetrovsk National University, Dnipropetrovsk 49000, Ukraine;

Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, 1325 J.R. Lynch Street, P.O. Box 17910, Jackson, Mississippi 39217-0510, United States;

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2. Sensing of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitrotoluene (2,4-DNT) in the Solid State with Photoluminescent Ru-II and Ir-III Complexes [J] . Mosca Lorenzo, Khnayzer Rony S., Lazorski Megan S., Chemistry: A European journal . 2015,第10期

机译：具有光致发光Ru-II和Ir-III配合物的固态2,4,6-三硝基甲苯（TNT）和2,4-二硝基甲苯（2,4-DNT）的传感
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机译：一个经验优化的经典力场，用于2,4,6-三硝基甲苯（TNT）和2,4-二硝基甲苯（DNT）的分子模拟
4. Ab initio calculation of Raman vibrational signatures of 2,4-dinitrotoluene, 2,6-dinitrotoluene and 2,4,6-trinitrotoluene [C] . Jairo Castillo-Chara, Cesar Manrique-Bastidas, Nairmen Mina, Chemical and Biological Sensors for Industrial and Environmental Monitoring III; Proceedings of SPIE-The International Society for Optical Engineering; vol.6756 . 2007

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8. Experimental Method for Determination of the Rate of Evaporation of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitrotoluene (2,4-DNT) [R] . Rosencrance, A. B., Brueggemann, E. E. 1993

机译：测定2,4,6-三硝基甲苯（TNT）和2,4-二硝基甲苯（2,4-DNT）蒸发速率的实验方法

Comprehensive Investigations of Kinetics of Alkaline Hydrolysis of TNT (2,4,6-Trinitrotoluene), DNT (2,4-Dinitrotoluene), and DNAN (2,4-Dinitroanisole)

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