Octaazacubane

Octaazacubane
Names
IUPAC name
Octaazacubane
Systematic IUPAC name
1,2,3,4,5,6,7,8-octazapentacyclo[4.2.0.02,5.03,8.04,7]octane
Other names
Octaazapentacyclo[4.2.0.02,5.03,8.04,7]octane; Cubaazane; Nitrogen octaatomic molecule
Identifiers
3D model (JSmol)
ChemSpider
  • InChI=1S/N8/c1-2-5-3(1)7-4(1)6(2)8(5)7
    Key: QKLIVIBCUWQEME-UHFFFAOYSA-N
  • N12N3N4N1N5N4N3N52
Properties
N8
Molar mass 112.056 g·mol−1
Density 2.69 g/cm3 (predicted)[1]
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
checkY verify (what is checkY☒N ?)

Octaazacubane /ˌɒktəˌeɪzəˈkjuːbeɪn/ is a hypothetical explosive allotrope of nitrogen with formula N8, whose molecules have eight atoms arranged into a cube. (By comparison, nitrogen usually occurs as the diatomic molecule N2.) It can be regarded as a cubane-type cluster, where all eight corners are nitrogen atoms bonded along the edges.[2] It is predicted to be a metastable molecule, in which despite the thermodynamic instability caused by bond strain, and the high energy of the N–N single bonds, the molecule remains kinetically stable for reasons of orbital symmetry.[3]

  1. ^ Cite error: The named reference agrawal was invoked but never defined (see the help page).
  2. ^ B. Muir. "Cubane". (in "Further Topics" section).
  3. ^ Patil, Ujwala N.; Dhumal, Nilesh R.; Gejji, Shridhar P. (2004). "Theoretical studies on the molecular electron densities and electrostatic potentials in azacubanes". Theoretical Chemistry Accounts: Theory, Computation, and Modeling. 112: 27–32. doi:10.1007/s00214-004-0551-2. S2CID 97322279.