Quantum mechanics investigation of initial reaction pathways and early ring-opening reactions in thermal decomposition of liquid-phase RDX

2017 ◽  
Vol 178 ◽  
pp. 7-20 ◽  
Author(s):  
Lalit Patidar ◽  
Stefan T. Thynell
Keyword(s):  
Thermal Decomposition ◽  
Quantum Mechanics ◽  
Liquid Phase ◽  
Ring Opening ◽  
Reaction Pathways ◽  
Initial Reaction ◽  
Ring Opening Reactions

scholarly journals The ring opening and oligomerisation reactions of an epoxide and an episulfide on aluminosilicates in the liquid phase

2005 ◽  
Vol 3 (2) ◽  
pp. 230-244 ◽  
Author(s):  
András Fási ◽  
István Pálinkó ◽  
Ágnes Gömöry ◽  
Imre Kiricsi
Keyword(s):  
Liquid Phase ◽  
Gas Phase ◽  
Propylene Oxide ◽  
Ring Opening ◽  
Reaction Pathway ◽  
Batch Reactor ◽  
Solid Acids ◽  
Cyclic Dimer ◽  
Ring Opening Reactions ◽  
Transformation Mechanisms

AbstractThe ring opening reactions of propylene oxide (methyloxirane) or ethylene sulfide )thiirane) were studied in the liquid phase over HZSM-5, HY-FAU or AlMCM-41 at 363 K or 423 K and under 1 or 20 bar pressure in a batch reactor. The proportion of these routes were identified: (i) single C−O scission providing non-cyclic products, (ii) double C−O cleavage leading to the loss of the heteroatom, (iii) oligomerisation resulting in cyclic dimers and the trimer of thiirane and a non-cyclic dimer of methyloxirane. The reaction pathway depended on the conditions and the solid acids used. Findings are compared to those in the gas phase over the same solid acids. Transformation mechanisms are also suggested.

Recent Advances in the Thermal Decomposition of Cyclic Nitramines

1992 ◽  
Vol 296 ◽  
Author(s):  
Richard Behrens ◽  
Suryanarayana Bulusu
Keyword(s):  
Thermal Decomposition ◽  
Liquid Phase ◽  
Molecular Conformation ◽  
Reaction Pathways ◽  
Thermally Stable ◽  
Decomposition Products ◽  
Stable Product ◽  
Cyclic Nitramines ◽  
Decomposition Pathway ◽  
Kinetics Of

AbstractThe effects of physical properties and molecular conformation on the thermal decomposition kinetics of several cyclic nitramines are examined and compared to the decomposition of RDX. The compounds used in the study are: octahydro-1,3,5,7-tetranitro- 1,3,5,7-tetrazocine (HMX), hexahydro-l-nitroso-3,5-dinitro-s-triazine (ONDNTA), 1,3,5- trinitro- 1,3,5-triazacycloheptane (TNCHP), and 2-oxo-1,3,5-trinitro-1,3,5-triazacyclohexane (K6). The decomposition pathways of HMX in the liquid phase are similar to the four parallel decomposition pathways that control the decomposition of RDX in the liquid phase. The products formed during the thermal decomposition of ONDNTA arise from multiple reaction pathways. The identities and temporal behaviors of the ONDNTA decomposition products are discussed. TNCHP is thermally stable in the liquid phase. The decomposition products from TNCHP are formed via multiple reaction pathways. One decomposition pathway for TNCHP is through its mononitroso intermediate. TNCHP does not form a stable product that is analogous to oxy-s-triazine (OST) formed in RDX or the smaller ring fragments formed in the liquid-phase decomposition of HMX. K6 is less thermally stable and the decomposition mechanism is much simpler than that of RDX, HMX and TNCHP. The thermal decomposition of K6 occurs between 150 and 180 °C. The products formed during the decomposition of K6 are mainly CH2O and N2O with minor amounts or HCN, CO, NO, and NO2.

Solvent-Dependent Reaction Pathways Operating in Copper(II) Tetrafluoroborate Promoted Oxidative Ring-Opening Reactions of Cyclopropyl Silyl Ethers

2016 ◽  
Vol 81 (7) ◽  
pp. 2692-2703 ◽  
Author(s):  
Eietsu Hasegawa ◽  
Kazuki Nemoto ◽  
Ryosuke Nagumo ◽  
Eiji Tayama ◽  
Hajime Iwamoto
Keyword(s):  
Ring Opening ◽  
Reaction Pathways ◽  
Silyl Ethers ◽  
Ring Opening Reactions

Sulfur Vulcanization and Oxidative Aging of Epoxidized Natural Rubber

1985 ◽  
Vol 58 (2) ◽  
pp. 243-257 ◽  
Author(s):  
I. R. Gelling ◽  
N. J. Morrison
Keyword(s):  
Thermal Decomposition ◽  
Natural Rubber ◽  
Ring Opening ◽  
Double Bonds ◽  
Oxidative Aging ◽  
The Poor ◽  
Ring Opening Reactions ◽  
Sulfur Vulcanization ◽  
Subsequent Effect ◽  
Acid Catalyzed

Abstract 1. Vulcanization by sulfur alone is faster and more efficient for ENR than for NR because isolated double bonds react more rapidly than contiguous double bonds. This vulcanization may be accelerated by sodium carbonate, which also protects the cured rubber against the subsequent effect of oxidative aging, and the scorch time may be increased by the addition of CTP. 2. The CBS-accelerated sulfur vulcanization of ENR is essentially similar to that of NR, although ENR reacts with MBT formed during the process. 3. The poor aging of sulfur vulcanizates of ENR is due to acid-catalyzed ring-opening reactions of the epoxide groups with the formation of ether crosslinks. The acids are produced by the thermal decomposition of oxidized sulfides. 4. The addition of a suitable base confers excellent resistance to oxidative aging upon conventional, semi-efficient, and efficient vulcanizates of ENR.

The Reactivity of Different Active Forms of Sodium Carbonate with Respect to Sulfur Dioxide

1992 ◽  
Vol 57 (11) ◽  
pp. 2302-2308
Author(s):  
Karel Mocek ◽  
Erich Lippert ◽  
Emerich Erdös
Keyword(s):  
Thermal Decomposition ◽  
Liquid Phase ◽  
Sulfur Dioxide ◽  
Specific Surface ◽  
Surface Area ◽  
Sodium Carbonate ◽  
Room Temperature ◽  
Active Form ◽  
The Other ◽  
Kinetics Of

The kinetics of the reaction of solid sodium carbonate with sulfur dioxide depends on the microstructure of the solid, which in turn is affected by the way and conditions of its preparation. The active form, analogous to that obtained by thermal decomposition of NaHCO3, emerges from the dehydration of Na2CO3 . 10 H2O in a vacuum or its weathering in air at room temperature. The two active forms are porous and have approximately the same specific surface area. Partial hydration of the active Na2CO3 in air at room temperature followed by thermal dehydration does not bring about a significant decrease in reactivity. On the other hand, if the preparation of anhydrous Na2CO3 involves, partly or completely, the liquid phase, the reactivity of the product is substantially lower.

ChemInform Abstract: Ring-Opening Reactions of Difluoro(methylene)cyclopropanes with Halogens and Amines.

ChemInform ◽  
2009 ◽  
Vol 40 (12) ◽  
Author(s):  
Xiao-Chun Hang ◽  
Qing-Yun Chen ◽  
Ji-Chang Xiao
Keyword(s):  
Ring Opening ◽  
Ring Opening Reactions

Substituent Effects in Mechanochemical Allowed and Forbidden Cyclobutene Ring-Opening Reactions

2021 ◽  
Author(s):  
Cameron L. Brown ◽  
Brandon H. Bowser ◽  
Jan Meisner ◽  
Tatiana B. Kouznetsova ◽  
Stefan Seritan ◽  
...  
Keyword(s):  
Ring Opening ◽  
Substituent Effects ◽  
Ring Opening Reactions

ChemInform Abstract: Discovery of μ-Opioid Selective Ligands Derived from 1-Aminotetralin Scaffolds Made via Metal-Catalyzed Ring-Opening Reactions.

ChemInform ◽  
2009 ◽  
Vol 40 (29) ◽  
Author(s):  
Chris Dockendorff ◽  
Shujuan Jin ◽  
Madeline Olsen ◽  
Mark Lautens ◽  
Martin Coupal ◽  
...  
Keyword(s):  
Ring Opening ◽  
Ring Opening Reactions ◽  
Selective Ligands ◽  
Metal Catalyzed
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