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Related Concept Videos

Antifungal Agents01:15

Antifungal Agents

Amphotericin B is a broad-spectrum antifungal agent that exploits structural differences between fungal and mammalian cell membranes. Its amphipathic structure—featuring a hydrophobic polyene-lactone ring and a hydrophilic region containing mycosamine and carboxylic acid groups—enables selective binding to ergosterol, a sterol predominantly found in fungal plasma membranes. This selective interaction underlies the drug’s antifungal activity, although weak binding to cholesterol contributes to...

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Sensitivity and performance of azole-based energetic materials.

Zijun Yu1, Elliot R Bernstein

  • 1Department of Chemistry, Colorado State University , Fort Collins, Colorado 80523-1872, United States.

The Journal of Physical Chemistry. A
|September 25, 2013
PubMed
Summary

This study uses density functional theory (DFT) to investigate nitrogen-rich energetic materials. Promising compounds with high energy and low sensitivity, like nitroimidazoles and nitropyrazoles, were identified.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Energetic Materials

Background:

  • Nitrogen-rich heterocyclic compounds are crucial in energetic materials research.
  • Understanding substituent effects on energetic properties is vital for designing new materials.

Purpose of the Study:

  • To theoretically investigate imidazole, pyrazole, triazole, and tetrazole-based energetic materials.
  • To determine heats of formation and bond dissociation energies.
  • To predict impact sensitivities of novel energetic compounds.

Main Methods:

  • Density Functional Theory (DFT) calculations using the B3P86/6-311G (d, p) level.
  • Isodesmic reactions for determining heats of formation.
  • Calculation of bond dissociation energies for various substituent removals.
  • Development of a correlation between impact sensitivity and a defined sensitivity index.

Main Results:

  • Heats of formation and bond dissociation energies were calculated for various azole-based compounds.
  • Substituent effects (electron-withdrawing/donating) on heats of formation were analyzed for N- and C-substituted azoles.
  • A correlation was established between impact sensitivity and a sensitivity index, enabling prediction of sensitivities for uncharacterized compounds.

Conclusions:

  • The study identified several promising energetic compounds with high energy and low sensitivity, including 1-amino-2,4,5-trinitroimidazole, 1-amino-3,4,5-trinitropyrazole, 1,4-dinitro-1,2,3-triazole, 1,3-dinitro-1,2,4-triazole, and 1-nitrotetrazole.
  • Theoretical predictions provide a basis for experimental synthesis and validation of these novel energetic materials.