Accession Number:

ADA422510

Title:

Computational Studies of Ionic Liquids

Descriptive Note:

Technical Paper(view graph)

Corporate Author:

AIR FORCE RESEARCH LAB EDWARDS AFB CA PROPULSION DIRECTORATE

Personal Author(s):

Report Date:

2004-02-12

Pagination or Media Count:

13.0

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 B3LYP36-311Gd,p and MP26-311Gd,p levels of theory. Relative energies have been refined at the B3LYP3, MP2, and CCSDT levels, using the 6-311G2df,p and aug-cc-pvtz basis sets. Isomers 24H and 33H are essentially degenerate at all levels of theory. B3LYP predicts isomer 51H to ring open to form an azide NH2NHCN3-NH2, CCSDT6-311G2df,pMP26-311Gd,p calculations predict structure 2 to be the most stable isomer, in agreement with the X-ray crystal structure of the perchlorate salt.

Subject Categories:

  • Inorganic Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE