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Azidopentazole is Probably the Lowest‐Energy N 8 Species – A Theoretical Study
Author(s) -
Nguyen Minh Tho,
Ha TaeKyu
Publication year - 1996
Publication title -
chemische berichte
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 0009-2940
DOI - 10.1002/cber.19961291003
Subject(s) - pentalene , chemistry , ab initio , computational chemistry , coupled cluster , ring (chemistry) , closure (psychology) , quadratic equation , molecular orbital , cluster (spacecraft) , hydrocarbon , ab initio quantum chemistry methods , configuration interaction , atomic physics , molecule , organic chemistry , physics , geometry , mathematics , computer science , economics , market economy , programming language
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 N 8 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 N 8 target for a synthetic preparation.
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