Reaction Mechanism of 1,3,5-Trinitro-s-triazine (RDX) Deciphered by Density Functional Theory
Author:
Affiliation:
1. Pharmaceutical Sciences, University of Kentucky, Lexington, Kentucky 40536
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct600202e
Reference44 articles.
1. Energy of charged states in the RDX crystal: Trapping of charge-transfer pairs as a possible mechanism for initiating detonation
2. A model for mechanochemical transformations: Applications to molecular hardness, instabilities, and shock initiation of reaction
3. Crystal Lattice Effects on the Orientation and Orbital Degeneracy of Nitric Oxide Trapped in Nitramine Single Crystals
4. The Mechanism for Unimolecular Decomposition of RDX (1,3,5-Trinitro-1,3,5-triazine), an ab Initio Study
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1. Unveiling the unprecedented catalytic capability of micro-sized Co-ZIF-L for the thermal decomposition of RDX by 2D-structure-induced mechanism reversal;RSC Advances;2023
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4. Mechanistic Investigation on the Initial Thermal Decomposition of Energetic Materials FOX-7 and RDX in the Crystal and Gas Phase: An MM/DFT-Based ONIOM Calculation;The Journal of Physical Chemistry A;2022-03-08
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