Cocrystal Engineering of a High Nitrogen Energetic Material

Rosalyn V. Kent; Ren A. Wiscons; Pessia Sharon; Dan Grinstein; Aryeh A. Frimer; Adam J. Matzger

doi:10.1021/acs.cgd.7b01126

Cocrystal Engineering of a High Nitrogen Energetic Material

Rosalyn V. Kent, Ren A. Wiscons, Pessia Sharon, Dan Grinstein, Aryeh A. Frimer, Adam J. Matzger

Research output: Contribution to journal › Article › peer-review

73 Scopus citations

Abstract

Cocrystallization of energetic materials has emerged as a strategy to modulate properties through directed selection of coformers. Here, the cocrystallization of a high-nitrogen energetic material, 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-s-tetrazine (BTATz), is detailed. The utility of electrostatic potential maps to predict the behavior of coformers with BTATz is demonstrated as well as a critical requirement for regions of sufficiently negative electrostatic potential on the coformer (V_s,min). Cocrystal structures are compared to the solvent-free structure of BTATz, determined here for the first time. The new materials exhibit good thermal stability (>200 °C) and are insensitive to impact. Cocrystallization of BTATz demonstrates the capability of high-nitrogen energetic materials to form multicomponent crystal systems and reaffirms the ability of coformers to modulate energetic performance.

Original language	English
Pages (from-to)	219-224
Number of pages	6
Journal	Crystal Growth and Design
Volume	18
Issue number	1
DOIs	https://doi.org/10.1021/acs.cgd.7b01126
State	Published - 3 Jan 2018

Bibliographical note

Publisher Copyright:
© 2017 American Chemical Society.

Funding

We thank Dr. Jeff Kampf for single crystal X-ray analysis and funding from NSF Grant CHE-0840456 for the Rigaku AFC10K Saturn 944+ CCD-based X-ray diffractometer. This work was supported by the Army Research Office (ARO) in the form of a Multidisciplinary University Research Initiative (MURI) (grant number: W911NF-13−1-0387). R.V.K. acknowledges the Rackham Merit Fellowship Program for funding. We thank Dr. Jeff Kampf for single crystal X-ray analysis and funding from NSF Grant CHE-0840456 for the Rigaku AFC10K Saturn 944+ CCD-based X-ray diffractometer. This work was supported by the Army Research Office (ARO) in the form of a Multidisciplinary University Research Initiative (MURI) (grant number: W911NF-13-1-0387). R.V.K. acknowledges the Rackham Merit Fellowship Program for funding.

Funders	Funder number
National Science Foundation	CHE-0840456
Army Research Office
Multidisciplinary University Research Initiative	W911NF-13−1-0387
Norsk Sykepleierforbund

Access to Document

10.1021/acs.cgd.7b01126

Cite this

@article{d9f0714f98bd4e2eb2370f85ea6e380c,

title = "Cocrystal Engineering of a High Nitrogen Energetic Material",

abstract = "Cocrystallization of energetic materials has emerged as a strategy to modulate properties through directed selection of coformers. Here, the cocrystallization of a high-nitrogen energetic material, 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-s-tetrazine (BTATz), is detailed. The utility of electrostatic potential maps to predict the behavior of coformers with BTATz is demonstrated as well as a critical requirement for regions of sufficiently negative electrostatic potential on the coformer (Vs,min). Cocrystal structures are compared to the solvent-free structure of BTATz, determined here for the first time. The new materials exhibit good thermal stability (>200 °C) and are insensitive to impact. Cocrystallization of BTATz demonstrates the capability of high-nitrogen energetic materials to form multicomponent crystal systems and reaffirms the ability of coformers to modulate energetic performance.",

author = "Kent, {Rosalyn V.} and Wiscons, {Ren A.} and Pessia Sharon and Dan Grinstein and Frimer, {Aryeh A.} and Matzger, {Adam J.}",

note = "Publisher Copyright: {\textcopyright} 2017 American Chemical Society.",

year = "2018",

month = jan,

day = "3",

doi = "10.1021/acs.cgd.7b01126",

language = "אנגלית",

volume = "18",

pages = "219--224",

journal = "Crystal Growth and Design",

issn = "1528-7483",

publisher = "American Chemical Society",

number = "1",

}

TY - JOUR

T1 - Cocrystal Engineering of a High Nitrogen Energetic Material

AU - Kent, Rosalyn V.

AU - Wiscons, Ren A.

AU - Sharon, Pessia

AU - Grinstein, Dan

AU - Frimer, Aryeh A.

AU - Matzger, Adam J.

PY - 2018/1/3

Y1 - 2018/1/3

N2 - Cocrystallization of energetic materials has emerged as a strategy to modulate properties through directed selection of coformers. Here, the cocrystallization of a high-nitrogen energetic material, 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-s-tetrazine (BTATz), is detailed. The utility of electrostatic potential maps to predict the behavior of coformers with BTATz is demonstrated as well as a critical requirement for regions of sufficiently negative electrostatic potential on the coformer (Vs,min). Cocrystal structures are compared to the solvent-free structure of BTATz, determined here for the first time. The new materials exhibit good thermal stability (>200 °C) and are insensitive to impact. Cocrystallization of BTATz demonstrates the capability of high-nitrogen energetic materials to form multicomponent crystal systems and reaffirms the ability of coformers to modulate energetic performance.

AB - Cocrystallization of energetic materials has emerged as a strategy to modulate properties through directed selection of coformers. Here, the cocrystallization of a high-nitrogen energetic material, 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-s-tetrazine (BTATz), is detailed. The utility of electrostatic potential maps to predict the behavior of coformers with BTATz is demonstrated as well as a critical requirement for regions of sufficiently negative electrostatic potential on the coformer (Vs,min). Cocrystal structures are compared to the solvent-free structure of BTATz, determined here for the first time. The new materials exhibit good thermal stability (>200 °C) and are insensitive to impact. Cocrystallization of BTATz demonstrates the capability of high-nitrogen energetic materials to form multicomponent crystal systems and reaffirms the ability of coformers to modulate energetic performance.

UR - http://www.scopus.com/inward/record.url?scp=85040168538&partnerID=8YFLogxK

U2 - 10.1021/acs.cgd.7b01126

DO - 10.1021/acs.cgd.7b01126

M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???

AN - SCOPUS:85040168538

SN - 1528-7483

VL - 18

SP - 219

EP - 224

JO - Crystal Growth and Design

JF - Crystal Growth and Design

IS - 1

ER -

Cocrystal Engineering of a High Nitrogen Energetic Material

Abstract

Bibliographical note

Funding

Access to Document

Other files and links

Fingerprint

Cite this