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

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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

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作者：Liudmyla K. Sviatenko^a ; ^b ; Leonid Gorb^c ; Manoj K. Shukla^d ; Jennifer M. Seiter^d ; Danuta Leszczynska^e ; Jerzy Leszczynski^a ; ^{jerzy@icnanotox.org" class="auth_mail" title="E-mail the corresponding author}
关键词：Leonardite humic acid ; Adsorption ; AIM method ; Redox potential ; CL-20
刊名：Chemosphere
出版年：2016
出版时间：April 2016
年：2016
卷：148
期：Complete
页码：294-299
全文大小：1018 K

文摘

•: Deprotonation of humic acids is required to obtain stable complexes with CL-20.
•: CL-20 binds to deprotonated humic acids through the formation of hydrogen bonds.
•: CL-20 adsorbed by humic acids is expected to be resistant to redox transformations.
•: Solvation promotes redox transformation of CL-20, an important industrial explosive.

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