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Title: THE IDENTITY OF THE 6 NITROGEN-ATOMS (N-6) SPECIES
Authors: HA, TK ×
Nguyen, Minh Tho #
Issue Date: 1992
Publisher: ELSEVIER SCIENCE BV
Series Title: Chemical Physics Letters vol:195 issue:2-3 pages:179-183
Conference: date:UNIV LOUVAIN,DEPT CHEM,B-3001 LOUVAIN,BELGIUM
Abstract: Structures of six nitrogen atom species (N6) have been reconsidered using high-level ab initio calculations. Harmonic vibrational wavenumbers obtained at the MP2/6-31G (d) level show that both the benzene analogue (hexazine, D6h) and the transbent open-chain (C2h) structures are not energy minima as previously reported, but rather transition structures on the N6 potential energy surface. The corresponding equilibrium structures are a cyclic complex of the two azide radicals and a C2 open chain, respectively. The open-chain form lies lower in energy than the cylic isomer (almost-equal-to 11 kcal/mol at the MP4/6-311 + G(d) + ZPE). Calculated vertical excitation energies also suggest that the open-chain diazide (N3)2 is the best candidate for the species exhibiting a yellow color (lambda(max) = 380 nm) observed by Vogler, Wright and Kunkley in their flash photoloytic experiment.
ISSN: 0009-2614
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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