Energy and Biocides Storage Compounds: Synthesis and Characterization of Energetic Bridged Bis(triiodoazoles)

Chunlin He; Gang Zhao; Joseph P. Hooper; Jean'Ne M. Shreeve

doi:10.1021/acs.inorgchem.7b02277

Energy and Biocides Storage Compounds: Synthesis and Characterization of Energetic Bridged Bis(triiodoazoles)

Chunlin He
, Gang Zhao
, Joseph P. Hooper
, Jean'Ne M. Shreeve^*

^*Corresponding author for this work

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

29 Citations (Scopus)

Abstract

Energetic bridged triiodopyrazoles and triiodoimidazoles were designed and synthsized by reacting potassium triiodopyrazolate or triiodoimidazolate with corresponding dichloro compounds. All compounds were fully characterized by ¹H and ¹³C NMR spectroscopy, IR spectroscopy, and elemental analyses. The structure of compound 1 was further confirmed by single-crystal X-ray diffraction. All of the compounds exhibit good thermal stability with decomposition temperatures between 199 and 270 °C and high densities ranging from 2.804 to 3.358 g/cm³. The detonation performances and the detonation products were calculated by CHEETAH 7. Compound 3 (D_v = 4765 m s^-1 P = 17.9 GPa) and compound 7 (D_v = 4841 m s^-1 P = 18.5 GPa) show comparable detonation pressure to TNT, and high iodine content makes them promising as energy and biocides storage compounds.

Original language	English
Pages (from-to)	13547-13552
Number of pages	6
Journal	Inorganic Chemistry
Volume	56
Issue number	21
DOIs	https://doi.org/10.1021/acs.inorgchem.7b02277
Publication status	Published - 6 Nov 2017
Externally published	Yes

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title = "Energy and Biocides Storage Compounds: Synthesis and Characterization of Energetic Bridged Bis(triiodoazoles)",

abstract = "Energetic bridged triiodopyrazoles and triiodoimidazoles were designed and synthsized by reacting potassium triiodopyrazolate or triiodoimidazolate with corresponding dichloro compounds. All compounds were fully characterized by 1H and 13C NMR spectroscopy, IR spectroscopy, and elemental analyses. The structure of compound 1 was further confirmed by single-crystal X-ray diffraction. All of the compounds exhibit good thermal stability with decomposition temperatures between 199 and 270 °C and high densities ranging from 2.804 to 3.358 g/cm3. The detonation performances and the detonation products were calculated by CHEETAH 7. Compound 3 (Dv = 4765 m s-1 P = 17.9 GPa) and compound 7 (Dv = 4841 m s-1 P = 18.5 GPa) show comparable detonation pressure to TNT, and high iodine content makes them promising as energy and biocides storage compounds.",

author = "Chunlin He and Gang Zhao and Hooper, \{Joseph P.\} and Shreeve, \{Jean'Ne M.\}",

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

year = "2017",

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doi = "10.1021/acs.inorgchem.7b02277",

language = "English",

volume = "56",

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journal = "Inorganic Chemistry",

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TY - JOUR

T1 - Energy and Biocides Storage Compounds

T2 - Synthesis and Characterization of Energetic Bridged Bis(triiodoazoles)

AU - He, Chunlin

AU - Zhao, Gang

AU - Hooper, Joseph P.

AU - Shreeve, Jean'Ne M.

PY - 2017/11/6

Y1 - 2017/11/6

N2 - Energetic bridged triiodopyrazoles and triiodoimidazoles were designed and synthsized by reacting potassium triiodopyrazolate or triiodoimidazolate with corresponding dichloro compounds. All compounds were fully characterized by 1H and 13C NMR spectroscopy, IR spectroscopy, and elemental analyses. The structure of compound 1 was further confirmed by single-crystal X-ray diffraction. All of the compounds exhibit good thermal stability with decomposition temperatures between 199 and 270 °C and high densities ranging from 2.804 to 3.358 g/cm3. The detonation performances and the detonation products were calculated by CHEETAH 7. Compound 3 (Dv = 4765 m s-1 P = 17.9 GPa) and compound 7 (Dv = 4841 m s-1 P = 18.5 GPa) show comparable detonation pressure to TNT, and high iodine content makes them promising as energy and biocides storage compounds.

AB - Energetic bridged triiodopyrazoles and triiodoimidazoles were designed and synthsized by reacting potassium triiodopyrazolate or triiodoimidazolate with corresponding dichloro compounds. All compounds were fully characterized by 1H and 13C NMR spectroscopy, IR spectroscopy, and elemental analyses. The structure of compound 1 was further confirmed by single-crystal X-ray diffraction. All of the compounds exhibit good thermal stability with decomposition temperatures between 199 and 270 °C and high densities ranging from 2.804 to 3.358 g/cm3. The detonation performances and the detonation products were calculated by CHEETAH 7. Compound 3 (Dv = 4765 m s-1 P = 17.9 GPa) and compound 7 (Dv = 4841 m s-1 P = 18.5 GPa) show comparable detonation pressure to TNT, and high iodine content makes them promising as energy and biocides storage compounds.

UR - https://www.scopus.com/pages/publications/85033387218

U2 - 10.1021/acs.inorgchem.7b02277

DO - 10.1021/acs.inorgchem.7b02277

M3 - Article

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AN - SCOPUS:85033387218

SN - 0020-1669

VL - 56

SP - 13547

EP - 13552

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 21

ER -

Energy and Biocides Storage Compounds: Synthesis and Characterization of Energetic Bridged Bis(triiodoazoles)

Abstract

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