An Organic Clathrate with Energetic Potential

Will Greenwood; Craig C. Robertson; Peter Portius

doi:10.1021/acs.cgd.5c00420

An Organic Clathrate with Energetic Potential

Will Greenwood
, Craig C. Robertson
, Peter Portius

Chemistry

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

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Abstract

According to NMR and IR spectroscopy, microanalysis, simultaneous thermal analysis, and X-ray diffraction measurements, 2-bromo-4,5-dinitroimidazole forms isostructural clathrates (Ia3̅) of the stoichiometry (BrDNI)₃(solvent)(H₂O)₂ (solvent = MeCN, acetone, MeNO₂) in which a hydrogen- and halogen-bonded BrDNI-H₂O clathrate framework provides for 1458 to 1392 Å³ large crystal voids which collapse at T_on = 40 to 63 °C. The clathrates are weakly energetic (D_CJ <5 km s^–1, p_CJ<5 kbar).

Original language	English
Pages (from-to)	7966–7975
Number of pages	10
Journal	Crystal Growth & Design
Volume	25
Issue number	19
Early online date	10 Sept 2025
DOIs	https://doi.org/10.1021/acs.cgd.5c00420
Publication status	Published - 1 Oct 2025

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GreenwoodW2025OrganicAccepted author manuscript, 1.4 MBLicence: Creative Commons: Attribution (CC BY)

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title = "An Organic Clathrate with Energetic Potential",

abstract = "According to NMR and IR spectroscopy, microanalysis, simultaneous thermal analysis, and X-ray diffraction measurements, 2-bromo-4,5-dinitroimidazole forms isostructural clathrates (Ia3̅) of the stoichiometry (BrDNI)3(solvent)(H2O)2 (solvent = MeCN, acetone, MeNO2) in which a hydrogen- and halogen-bonded BrDNI-H2O clathrate framework provides for 1458 to 1392 {\AA}3 large crystal voids which collapse at Ton = 40 to 63 °C. The clathrates are weakly energetic (DCJ <5 km s–1, pCJ <5 kbar).",

author = "Will Greenwood and Robertson, \{Craig C.\} and Peter Portius",

year = "2025",

month = oct,

day = "1",

doi = "10.1021/acs.cgd.5c00420",

language = "English",

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pages = "7966–7975",

journal = "Crystal Growth \& Design",

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TY - JOUR

T1 - An Organic Clathrate with Energetic Potential

AU - Greenwood, Will

AU - Robertson, Craig C.

AU - Portius, Peter

PY - 2025/10/1

Y1 - 2025/10/1

N2 - According to NMR and IR spectroscopy, microanalysis, simultaneous thermal analysis, and X-ray diffraction measurements, 2-bromo-4,5-dinitroimidazole forms isostructural clathrates (Ia3̅) of the stoichiometry (BrDNI)3(solvent)(H2O)2 (solvent = MeCN, acetone, MeNO2) in which a hydrogen- and halogen-bonded BrDNI-H2O clathrate framework provides for 1458 to 1392 Å3 large crystal voids which collapse at Ton = 40 to 63 °C. The clathrates are weakly energetic (DCJ <5 km s–1, pCJ <5 kbar).

AB - According to NMR and IR spectroscopy, microanalysis, simultaneous thermal analysis, and X-ray diffraction measurements, 2-bromo-4,5-dinitroimidazole forms isostructural clathrates (Ia3̅) of the stoichiometry (BrDNI)3(solvent)(H2O)2 (solvent = MeCN, acetone, MeNO2) in which a hydrogen- and halogen-bonded BrDNI-H2O clathrate framework provides for 1458 to 1392 Å3 large crystal voids which collapse at Ton = 40 to 63 °C. The clathrates are weakly energetic (DCJ <5 km s–1, pCJ <5 kbar).

U2 - 10.1021/acs.cgd.5c00420

DO - 10.1021/acs.cgd.5c00420

M3 - Article

VL - 25

SP - 7966

EP - 7975

JO - Crystal Growth & Design

JF - Crystal Growth & Design

IS - 19

ER -

An Organic Clathrate with Energetic Potential

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