title: Adsorption of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) on a soil organic matter. A DFT M05 computational study.
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.
authors.affiliation: Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217, USA; Department of Organic Chemistry, Oles Honchar Dnipropetrovsk National University, Dnipropetrovsk, 49000, Ukraine.
authors.forename: Liudmyla K
authors.initials: LK
authors.lastname: Sviatenko
authors.affiliation: HX5, LLC, Vicksburg, MS 39180, USA.
authors.forename: Leonid
authors.initials: L
authors.lastname: Gorb
authors.affiliation: Environmental Laboratory, Engineer Research and Development Center, Vicksburg, MS 39180, USA.
authors.forename: Manoj K
authors.initials: MK
authors.lastname: Shukla
authors.affiliation: Environmental Laboratory, Engineer Research and Development Center, Vicksburg, MS 39180, USA.
authors.forename: Jennifer M
authors.initials: JM
authors.lastname: Seiter
authors.affiliation: Interdisciplinary Center for Nanotoxicity, Department of Civil and Environmental Engineering, Jackson State University, Jackson, MS 39217, USA.
authors.forename: Danuta
authors.initials: D
authors.lastname: Leszczynska
authors.affiliation: Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217, USA. Electronic address: jerzy@icnanotox.org.
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski
mesh_terms: D000327:Adsorption; D001372:Aza Compounds / Q000737:chemistry*; D006571:Heterocyclic Compounds / Q000737:chemistry*; D006812:Humic Substances / Q000032:analysis*; D008903:Minerals / Q000032:analysis*; D008962:Models, Theoretical; D010084:Oxidation-Reduction; D012989:Soil Pollutants / Q000737:chemistry*
chemical_list: C482139:2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaaza-isowurtzitane; D001372:Aza Compounds; D006571:Heterocyclic Compounds; D006812:Humic Substances; D008903:Minerals; D012989:Soil Pollutants; C568542:leonardite
keywords: AIM method; Adsorption; CL-20; Leonardite humic acid; Redox potential