Energetic lanthanide complexes: coordination chemistry and explosives applications
Abstract
Here, we report that metals are generally added to organic molecular explosives in a heterogeneous composite to improve overall heat and energy release. In order to avoid creating a mixture that can vary in homogeneity, energetic organic molecules can be directly bonded to high molecular weight metals, forming a single metal complex with Angstrom-scale separation between the metal and the explosive. To probe the relationship between the structural properties of metal complexes and explosive performance, a new series of energetic lanthanide complexes has been prepared using energetic ligands such as NTO (5-nitro-2,4-dihydro-1,2,4-triazole-3-one). These are the first examples of lanthanide NTO complexes where no water is coordinated to the metal, demonstrating novel control of the coordination environment. The complexes have been characterized by X-ray crystallography, NMR and IR spectroscopies, photoluminescence, and sensitivity testing. The structural and energetic properties are discussed in the context of enhanced blast effects and detection. Cheetah calculations have been performed to fine-tune physical properties, creating a systematic method for producing explosives with 'tailor made' characteristics. In conclusion, these new complexes will be benchmarks for further study in the field of metalized high explosives.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1477641
- Report Number(s):
- LA-UR-13-27559
Journal ID: ISSN 1742-6596
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics. Conference Series (Online)
- Additional Journal Information:
- Journal Name: Journal of Physics. Conference Series (Online); Journal Volume: 500; Journal Issue: 18; Journal ID: ISSN 1742-6596
- Publisher:
- Institute of Physics (IOP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Manner, Virginia W., Barker, Beau J., Sanders, Victor E., Laintz, Kenneth E., Scott, Brian L., Preston, Daniel N., Sandstrom, Mary M., and Reardon, Bettina L. Energetic lanthanide complexes: coordination chemistry and explosives applications. United States: N. p., 2014.
Web. doi:10.1088/1742-6596/500/18/182028.
Manner, Virginia W., Barker, Beau J., Sanders, Victor E., Laintz, Kenneth E., Scott, Brian L., Preston, Daniel N., Sandstrom, Mary M., & Reardon, Bettina L. Energetic lanthanide complexes: coordination chemistry and explosives applications. United States. https://doi.org/10.1088/1742-6596/500/18/182028
Manner, Virginia W., Barker, Beau J., Sanders, Victor E., Laintz, Kenneth E., Scott, Brian L., Preston, Daniel N., Sandstrom, Mary M., and Reardon, Bettina L. Wed .
"Energetic lanthanide complexes: coordination chemistry and explosives applications". United States. https://doi.org/10.1088/1742-6596/500/18/182028. https://www.osti.gov/servlets/purl/1477641.
@article{osti_1477641,
title = {Energetic lanthanide complexes: coordination chemistry and explosives applications},
author = {Manner, Virginia W. and Barker, Beau J. and Sanders, Victor E. and Laintz, Kenneth E. and Scott, Brian L. and Preston, Daniel N. and Sandstrom, Mary M. and Reardon, Bettina L.},
abstractNote = {Here, we report that metals are generally added to organic molecular explosives in a heterogeneous composite to improve overall heat and energy release. In order to avoid creating a mixture that can vary in homogeneity, energetic organic molecules can be directly bonded to high molecular weight metals, forming a single metal complex with Angstrom-scale separation between the metal and the explosive. To probe the relationship between the structural properties of metal complexes and explosive performance, a new series of energetic lanthanide complexes has been prepared using energetic ligands such as NTO (5-nitro-2,4-dihydro-1,2,4-triazole-3-one). These are the first examples of lanthanide NTO complexes where no water is coordinated to the metal, demonstrating novel control of the coordination environment. The complexes have been characterized by X-ray crystallography, NMR and IR spectroscopies, photoluminescence, and sensitivity testing. The structural and energetic properties are discussed in the context of enhanced blast effects and detection. Cheetah calculations have been performed to fine-tune physical properties, creating a systematic method for producing explosives with 'tailor made' characteristics. In conclusion, these new complexes will be benchmarks for further study in the field of metalized high explosives.},
doi = {10.1088/1742-6596/500/18/182028},
journal = {Journal of Physics. Conference Series (Online)},
number = 18,
volume = 500,
place = {United States},
year = {Wed May 07 00:00:00 EDT 2014},
month = {Wed May 07 00:00:00 EDT 2014}
}
Figures / Tables:
Works referenced in this record:
Single-crystal structure validation with the program PLATON
journal, January 2003
- Spek, A. L.
- Journal of Applied Crystallography, Vol. 36, Issue 1, p. 7-13
A short history of SHELX
journal, December 2007
- Sheldrick, George M.
- Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1, p. 112-122
1,3-Diazido-2-(azidomethyl)-2-propylammonium Salts
journal, September 2009
- Joo, Young-Hyuk; Shreeve, Jean’ne M.
- Inorganic Chemistry, Vol. 48, Issue 17
Studies on energetic compounds
journal, January 2001
- Singh, Gurdip; Kapoor, Inder Pal Singh; Tiwari, Sunil Kumar
- Journal of Hazardous Materials, Vol. 81, Issue 1-2
Energetic Salts of 3-Nitro-1,2,4-triazole-5-one, 5-Nitroaminotetrazole, and Other Nitro-Substituted Azoles
journal, March 2007
- Xue, Hong; Gao, Haixiang; Twamley, Brendan
- Chemistry of Materials, Vol. 19, Issue 7
Studies on energetic compounds. Part 32: crystal structure, thermolysis and applications of NTO and its salts
journal, April 2003
- Singh, Gurdip; Felix, S. Prem
- Journal of Molecular Structure, Vol. 649, Issue 1-2
Studies on Energetic Compounds Part 23: Preparation, Thermal and Explosive Characteristics of Transition Metal Salts of 5-Nitro-2,4-Dihydro-3H-1,2,4-Triazole-3-One (NTO)
journal, March 2002
- Singh, Gurdip; Kapoor, Inder Pal Singh; Prem Felix, S.
- Propellants, Explosives, Pyrotechnics, Vol. 27, Issue 1
Study on crystal structure and thermal behavior of Cs(NTO)·H2O
journal, January 2003
- Gao, Shiyang; Hu, Mancheng; Xia, Shuping
- Journal of Molecular Structure, Vol. 644, Issue 1-3
Visible-Light Excitation of Infrared Lanthanide Luminescence via Intra-Ligand Charge-Transfer State in 1,3-Diketonates Containing Push-Pull Chromophores
journal, March 2008
- Shavaleev, Nail M.; Scopelliti, Rosario; Gumy, Frédéric
- European Journal of Inorganic Chemistry, Vol. 2008, Issue 9
Amplifying fluorescent polymer sensors for the explosives taggant 2,3-dimethyl-2,3-dinitrobutane (DMNB)
journal, January 2005
- Thomas III, Samuel W.; Amara, John P.; Bjork, Rebekah E.
- Chemical Communications, Issue 36
Being Excited by Lanthanide Coordination Complexes: Aqua Species, Chirality, Excited-State Chemistry, and Exchange Dynamics
journal, May 2002
- Parker, David; Dickins, Rachel S.; Puschmann, Horst
- Chemical Reviews, Vol. 102, Issue 6
Lanthanide Luminescence for Biomedical Analyses and Imaging
journal, May 2010
- Bünzli, Jean-Claude G.
- Chemical Reviews, Vol. 110, Issue 5
Applications of lanthanide luminescence spectroscopy to solution studies of coordination chemistry
journal, July 1998
- Choppin, Gregory R.; Peterman, Dean R.
- Coordination Chemistry Reviews, Vol. 174, Issue 1
Basics of Lanthanide Photophysics
book, January 2010
- Bünzli, Jean-Claude G.; Eliseeva, Svetlana V.
- Lanthanide Luminescence
Sensitization of Near-Infrared-Emitting Lanthanide Cations in Solution by Tropolonate Ligands
journal, April 2005
- Zhang, Jian; Badger, Paul D.; Geib, Steven J.
- Angewandte Chemie, Vol. 117, Issue 17
Curcuminoid Ligands for Sensitization of Near-Infrared Lanthanide Emission
journal, July 2005
- Seltzer, M. D.; Fallis, S.; Hollins, R. A.
- Journal of Fluorescence, Vol. 15, Issue 4
Figures / Tables found in this record: