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Title: Azidopentazole is probably the lowest-energy N-8 species - A theoretical study
Authors: Nguyen, Minh Tho ×
Ha, TK #
Issue Date: 1996
Publisher: VCH PUBLISHERS INC
Series Title: Chemische Berichte vol:129 issue:10 pages:1157-1159
Conference: date:ETH ZURICH,PHYS CHEM LAB,CH-8092 ZURICH,SWITZERLAND
Abstract: Ab initio molecular orbital calculations at the quadratic configuration interaction [QCISD(T)/G-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.
ISSN: 0009-2940
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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