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Title: Energetic lanthanide complexes: coordination chemistry and explosives applications

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:
ORCiD logo [1] ;  [1] ;  [1] ; ORCiD logo [1] ; ORCiD logo [1] ;  [1] ; ORCiD logo [1] ;  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Report Number(s):
LA-UR-13-27559
Journal ID: ISSN 1742-6596
Grant/Contract Number:
AC52-06NA25396
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)
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1477641

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., 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. 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., and Reardon, Bettina L.. 2014. "Energetic lanthanide complexes: coordination chemistry and explosives applications". United States. doi: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 = {2014},
month = {5}
}