AI Article Synopsis
- The study investigates how the explosive compound CL-20 interacts with Leonardite Humic Acid (LHA) using advanced computational methods.
- It was found that for CL-20 to form stable complexes with LHA, the organic matter must undergo deprotonation, and the formation of hydrogen bonds was studied using specific theoretical frameworks.
- The research concludes that CL-20 remains unchanged during adsorption, suggesting that its presence in soil may slow down its breakdown and degradation.
Article Abstract
Adsorption of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) by soil organic matter considering the Leonardite Humic Acid (LHA) model at the M05/tzvp level of Density Functional Theory (DFT) applying cluster approximation has been investigated. Different orientations of CL-20 toward LHA surface were examined. It was found that deprotonation of LHA is required to obtain stable complexes with CL-20. Hydrogen bonds between CL-20 and deprotonated LHA were analyzed applying the atoms in molecules (AIM) theory. An attachment or removal of an electron with respect to the complex does not have significant effect on mutual orientation of the adsorbent in complexes. It was shown that adsorbed CL-20 does not undergo redox transformation and, therefore, adsorption on soil organic matter may be responsible for decrease of the degradation rate of CL-20 in soil.
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| http://dx.doi.org/10.1016/j.chemosphere.2016.01.011 | DOI Listing |
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Article Synopsis
- The study investigates how the explosive compound CL-20 interacts with Leonardite Humic Acid (LHA) using advanced computational methods.
- It was found that for CL-20 to form stable complexes with LHA, the organic matter must undergo deprotonation, and the formation of hydrogen bonds was studied using specific theoretical frameworks.
- The research concludes that CL-20 remains unchanged during adsorption, suggesting that its presence in soil may slow down its breakdown and degradation.
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