η5-N5--metal-η7- N73-: A new class of compounds

Laura Gagliardi, Pekka Pyykkö

Research output: Contribution to journalArticlepeer-review

80 Scopus citations


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 languageEnglish (US)
Pages (from-to)4690-4694
Number of pages5
JournalJournal of Physical Chemistry A
Issue number18
StatePublished - May 9 2002


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