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

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 tow...

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Veröffentlicht in:	Chemosphere (Oxford) 2016-04, Vol.148, p.294-299
Hauptverfasser:	Sviatenko, Liudmyla K., Gorb, Leonid, Shukla, Manoj K., Seiter, Jennifer M., Leszczynska, Danuta, Leszczynski, Jerzy
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption AIM method Aza Compounds - chemistry CL-20 Heterocyclic Compounds - chemistry Humic Substances - analysis Leonardite humic acid Minerals - analysis Models, Theoretical Oxidation-Reduction Redox potential Soil Pollutants - chemistry
Online-Zugang:	Volltext
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