Computational Studies of Ionic Liquids
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AIR FORCE RESEARCH LAB EDWARDS AFB CA PROPULSION DIRECTORATE
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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.
- Inorganic Chemistry