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

Contributeurs/tricesGagliardi, Laura; Pyykkö, Pekka
Publié dansThe journal of physical chemistry. A, vol. 106, no. 18, p. 4690-4694
Date de publication2002
Résumé

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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Citation (format ISO)
GAGLIARDI, Laura, PYYKKÖ, Pekka. η5-N5- -Metal-η7-N73-: A New Class of Compounds. In: The journal of physical chemistry. A, 2002, vol. 106, n° 18, p. 4690–4694. doi: 10.1021/jp0155821
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ISSN du journal1089-5639
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Création02/10/2009 15:17:42
Première validation02/10/2009 15:17:42
Heure de mise à jour14/03/2023 15:15:08
Changement de statut14/03/2023 15:15:08
Dernière indexation15/01/2024 19:02:08
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