Computational Studies of Ionic Liquids

Abstract

The structures and relative energies of the six possible N-protonated structures of the 1,5-diamino-1,2,3,4-tetrazolium cation have been computed at the B3LYP(3)/6-311G(d,p) and MP2/6-311G(d,p) levels of theory. Relative energies have been refined at the B3LYP(3), MP2, and CCSD(T) levels, using the 6-311G(2df,p) and aug-cc-pvtz basis sets. Isomers 2(4H) and 3(3H) are essentially degenerate at all levels of theory. B3LYP predicts isomer 5(1H) to ring open to form an azide (NH2NHC(N3)-NH2, CCSD(T)/6-311G(2df,p)//MP2/6-311G(d,p) calculations predict structure 2 to be the most stable isomer, in agreement with the X-ray crystal structure of the perchlorate salt.

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Document Details

Document Type
Technical Report
Publication Date
Feb 12, 2004
Accession Number
ADA422510

Entities

People

  • Jerry A. Boatz

Organizations

  • Air Force Research Laboratory

Tags

DTIC Thesaurus Topics

  • Abstracts
  • Air Force
  • Air Force Research Laboratories
  • Chemical Compounds
  • Crystal Structure
  • Department Of Defense
  • Ionic Liquids
  • Liquids
  • Military Research
  • X Rays

Fields of Study

  • Chemistry

Readers

  • Quantum Chemistry