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Ab initio and DFT calculations of TNT and its interaction with clay minerals: Changes on TNT spectroscopic signature.

機(jī)譯：TNT的從頭算和DFT計(jì)算及其與粘土礦物的相互作用：TNT光譜特征的變化。

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Computational chemistry has been very useful to study the properties of explosives and molecular interactions between explosives and different types of soils. In this work, we used a computational treatment to calculate the properties of 2,4,6-trinitrotoluene (TNT) and its interactions with clay minerals such as kaolinite. In the first part, we performed a geometry optimization, vibrational analysis and solvation effect on the TNT molecule. In the second part, the intermolecular interaction energy, and the vibration frequencies were calculated for the complex of TNT and the siloxane surface of kaolinite. These calculations were made in order to determine the spectroscopic signature of TNT and the possible changes when the TNT interacts with water and soil. The results obtained for the first part show two lower energy conformers for TNT (Cs and Cl). Comparison of the calculated energy of the two structures using several basis sets reveals that, the lowest-energy geometry for the TNT structure corresponds to Cs symmetry with B3LYP/6-311+G** level of theory and basis set, respectively. Experimental IR spectra of TNT are presented and assigned assisted by theoretical spectra obtained using the B3LYP/6-311+G** level of theory and basis set, respectively. In the second part, the results provide information about the interaction energy of TNT on soil environments. The binding energy between the TNT and the siloxane surface was -38 kJ/mol, obtained with MP2/6-31+G(d) level of theory and basis set, respectively. The calculated interaction has their minimal at a separation between the two systems of 3.5 A. The theoretical IR spectra of the interaction was obtained with DFT/B3LYP method and the 6-31+G(d) basis set. The spectra calculated predicted a shifting effect in NO2 bands, due to the interaction. The frequency shifts were compared and confirmed with experimental spectra obtains with IR spectroscopy.
機(jī)譯：計(jì)算化學(xué)對(duì)于研究炸藥的特性以及炸藥與不同類型土壤之間的分子相互作用非常有用。在這項(xiàng)工作中，我們使用了一種計(jì)算方法來計(jì)算2,4,6-三硝基甲苯（TNT）的性質(zhì)及其與粘土礦物（例如高嶺石）的相互作用。在第一部分中，我們對(duì)TNT分子進(jìn)行了幾何優(yōu)化，振動(dòng)分析和溶劑化作用。在第二部分中，計(jì)算了TNT與高嶺石的硅氧烷表面的配合物的分子間相互作用能和振動(dòng)頻率。進(jìn)行這些計(jì)算是為了確定TNT的光譜特征以及TNT與水和土壤相互作用時(shí)的可能變化。對(duì)于第一部分獲得的結(jié)果顯示出兩個(gè)較低的TNT能量構(gòu)象異構(gòu)體（Cs和Cl）。使用幾個(gè)基集對(duì)兩種結(jié)構(gòu)的計(jì)算能量進(jìn)行比較，結(jié)果表明，TNT結(jié)構(gòu)的最低能量幾何分別對(duì)應(yīng)于理論級(jí)和基集為B3LYP / 6-311 + G **的Cs對(duì)稱性。分別給出了使用B3LYP / 6-311 + G **水平的理論和基礎(chǔ)集獲得的理論光譜，對(duì)TNT的實(shí)驗(yàn)IR光譜進(jìn)行了介紹和分配。在第二部分中，結(jié)果提供了有關(guān)TNT在土壤環(huán)境中的相互作用能的信息。 TNT和硅氧烷表面之間的結(jié)合能為-38 kJ / mol，分別通過理論水平MP2 / 6-31 + G（d）和基集獲得。計(jì)算得出的相互作用在兩個(gè)系統(tǒng)之間的最小間距為3.5A。使用DFT / B3LYP方法和6-31 + G（d）基集獲得了相互作用的理論IR光譜。由于相互作用，所計(jì)算的光譜預(yù)測(cè)了NO 2帶中的移位效應(yīng)。比較了頻移并與通過IR光譜法獲得的實(shí)驗(yàn)光譜確認(rèn)。

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