Predicted group 4 tetra-azides M(N3)4 (M = Ti-Hf, Th): The first examples of linear M-NNN coordination

Laura Gagliardi, Pekka Pyykkö

Research output: Contribution to journalArticlepeer-review

30 Scopus citations


Quantum chemical calculations suggest that group 4 tetra-azides M(N3)4, where M = Ti, Zr, Hf, and Th, are stable species. They present a unique structural feature; namely, the M-N-N-N fragments are linear. These species are energetically more stable than the corresponding isomers with general formula η5-N5-M-η7-N7, and the Th species, Th(N3)4, is the most stable of all. Possible mixed nitride azides NMN3 were also investigated.

Original languageEnglish (US)
Pages (from-to)3074-3078
Number of pages5
JournalInorganic chemistry
Issue number9
StatePublished - May 5 2003

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