Structure and redox properties of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) adsorbed on a silica surface. A DFT M05 computational study

Authors

DOI:

https://doi.org/10.15421/081701

Keywords:

silica, RDX, HMX, adsorption, reduction, oxidation

Abstract

Adsorption of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) on (001) surface of α-quartzwas studiedat the M05/tzvp level using cluster approximation. Hydrogen bonds between nitramines and silica surface were analyzed by atoms in molecules (AIM) method. Electron attachment causes significant change in geometry of adsorbed complexes. Redox properties of adsorbed RDX and HMX were compared with those of gas-phase and hydrated species by calculation of the ionization potential, electron affinity, oxidation and reduction Gibbs free energies, oxidation and reduction potentials. Calculations show that adsorbed RDX and HMX have lower ability to undergo redox transformations than hydrated ones.

Author Biographies

Liudmyla K. Sviatenko, Donetsk National Medical University, 1 Velyka Perspectyvna Str., Kropyvnytskyi, 25015

Department of General and Biological Chemistry N2, Ph.D., Lecturer

Leonid Gorb, Jackson State University, 1400 J.R. Lynch Street, Jackson, Mississippi, 39217

Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry

Sergiy Okovytyy, Oles Honchar Dnipropetrovsk National University, 72 Gagarin Ave., Dnipro, 49010

Department of Organic Chemistry

Jerzy Leszczynski, Jackson State University, 1400 J.R. Lynch Street, Jackson, Mississippi, 39217

Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry

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Published

2017-11-30

Issue

Vol. 25 No. 1 (2017): Bulletin of Dnipropetrovsk University. Series Chemistry

Section

Organic Chemistry

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Copyright (c) 2017 Oles Honchar Dnipropetrovsk National University

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