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η5-N5- -Metal-η7-N73-: A New Class of Compounds

Pyykkö, Pekka
Published in Journal of Physical Chemistry. A. 2002, vol. 106, no. 18, p. 4690-4694
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).
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Research group Groupe Gagliardi
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GAGLIARDI, Laura, PYYKKÖ, Pekka. η5-N5- -Metal-η7-N73-: A New Class of Compounds. In: Journal of Physical Chemistry. A, 2002, vol. 106, n° 18, p. 4690-4694. https://archive-ouverte.unige.ch/unige:3524

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Deposited on : 2009-10-02

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