Abstract
Ab initio calculations at the B3LYP and MP2 levels suggest that a series of compounds with the general formula N5MN7 (M = Ti, Zr, Hf, Th) are locally stable. These compounds are thermodynamically at least as stable as the recently suggested ScN7 molecule. N5ThN7 seems the most stable of all. It lies 21.5 kcal/mol below a transition state, corresponding to the opening of one N-N bond in the N7 ring, and only 132 kcal/mol above Th + 6 N2, or 22 kcal/(mol N2).
Original language | English (US) |
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Pages (from-to) | 4690-4694 |
Number of pages | 5 |
Journal | Journal of Physical Chemistry A |
Volume | 106 |
Issue number | 18 |
DOIs | |
State | Published - May 9 2002 |