ISSN:
0009-2940
Keywords:
N8 Isomers
;
Azidopentazole
;
Calculations, ab initio
;
Chemistry
;
Inorganic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Ab initio molecular orbital calculations at the quadratic configuration interaction [QCISD(T)/6-31G(d)] and coupled-cluster theory [CCSD(T)/DZP] levels based on MP2/6-31G(d) optimized geometries show that azidopentazole is likely to be the global minimum of the N8 isomers lying 13 and 18 kcal/mol below the acyclic diazidyldiimide and the cyclic pentalene analogue, respectively. Azidopentazole is characterized by a significant energy barrier to ring closure and is expected to be stable with respect to cycloreversion and thus constitutes the most realistic N8 target for a synthetic preparation.
Additional Material:
1 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/cber.19961291003
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