Molecular Structure of a New Potential Propellant Oxidizer 4,5-Dinitroimidazole (45DNI).

Abstract

A single crystal x-ray diffraction study verified that the target oxidizer molecule 4,5-dinitroimidazole (45DNI) had, indeed, been synthesized. Some structural features of 45DNI are compared with those of 1,4-dinitroimidazole (14DNI) and 2,4-dinitroimidazole (24DNI). 45DNI, in not planar, but the aromatic imidazole moiety is planar and the nitro groups twisted out the plane. The ring C-C and C-N bonds are all partial double bonds. 45DNI crystallizes with two crystallographically unique molecules in the monoclinic space group P2 sub 1/n (14) with unit-cell dimensions: a = 11.5360(8), b = 9.071(1), c = 11.822(1) A, b = 107.640(6) deg, and Z = 8 and has a density of 1.781 g/cu cm. The molecular packing consists of infinite chains of 45DNI molecules hydrogen linked by two different hydrogen bonds N(1)-H(1)...N(31) and N(11)-H(11)...N(3)) approximately in the diagonal ac direction (1 0 -1). The chains are held together by molecular interactions in the lateral directions.

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Document Details

Document Type
Technical Report
Publication Date
May 01, 1996
Accession Number
ADA310315

Entities

People

  • A. J. Bracuti

Organizations

  • United States Army Armament Research, Development and Engineering Center

Tags

Communities of Interest

  • Air Platforms

DTIC Thesaurus Topics

  • Crystals
  • Diffraction
  • Hydrogen
  • Hydrogen Bonds
  • Imidazoles
  • Molecular Structure
  • Molecules
  • Propellants
  • Single Crystals
  • X Rays
  • X-Ray Diffraction

Fields of Study

  • Chemistry

Readers

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  • Materials Science and Engineering.
  • Organic Chemistry

Technology Areas

  • Space
  • Space - Hall-Effect Thruster