화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.107, No.10, 1647-1650, 2003
Stabilization of an all-nitrogen molecule by oxygen insertion: Dissociation pathways of N8O6
Nitrogen molecules N-x have been the subject of much recent research because of their potential as high energy density materials (HEDM). The reaction N-x --> (x/2) N-2 is exothermic by more than 50 kcal/mol per nitrogen atom. The difficulty in identifying practical nitrogen HEDM is that many small N-x molecules are not kinetically stable enough to serve as practical energy sources. Small three-coordinate N-x cages with all single bonds are especially unstable, due to the high angle strain and torsional strain of the molecules. However, the strain in these molecules can be relieved by the insertion of oxygen atoms into the N-N single bonds. For example, if an N-8 cube has oxygen inserted into all of its N-N bonds, a molecule of N8O12 would result. The molecule would be much less strained than cubic N-8, but it may be possible to stabilize the N-8 cube with less than 12 oxygen atoms. In the present work, a molecule of N8O6 is examined by theoretical calculations to determine the energetics of its dissociation pathways. Calculations are performed with Hartree-Fock theory (HF) and Moller-Plesset perturbation theory (MP2 and MP4), and the basis sets are the correlation-consistent sets of Dunning. The stability of the N8O6 with respect to dissociation is discussed.