Experimental and Theoretical Study of 1.5-Diamino-4-H-Tetrazolium Perchlorate

Abstract

The synthesis and characterization of 1 ,5-diamino- 1,2,3 ,4-tetrazolium perchlorate were carried out. Experimental evidence strongly supports the protonation of a nitrogen atom of the tetrazole ring, including the structure observed in a single crystal x-ray diffraction study of the title compound. Quantum chemical calculations were performed at the CCSD(T)/6-311G(2df,p)//MP2/6-311G(d,p) level of theory to determine the relative energies of all possible N-protonated structures of the 1,5.-diamino- 1,2,3,4-tetrazole ring. The predicted geometry of the most stable isomer compares favorably with the experimentally observed structure.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2004
Accession Number
ADA423054

Entities

People

  • Ashwani Vij
  • Gregory W. Drake
  • Jerry A. Boatz
  • Leslie Hall
  • Tommy Hawkings

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Air Force Research Laboratories
  • Amino Acids
  • Chemical Synthesis
  • Chemistry
  • Crystal Structure
  • Detectors
  • Diffraction
  • Diffractometers
  • Energetic Materials
  • Ionic Liquids
  • Materials
  • Organic Chemistry
  • Physical Properties
  • Raman Spectra
  • Spectra
  • Spectroscopy
  • X-Ray Diffraction

Fields of Study

  • Chemistry

Readers

  • Organic Chemistry
  • Quantum Chemistry

Technology Areas

  • Quantum Computing