title: Predicted group 4 tetra-azides M(N3)(4) (M = Ti-Hf, Th): the first examples of linear M-NNN coordination.
abstract: Quantum chemical calculations suggest that group 4 tetra-azides M(N(3))(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 eta(5)-N(5) -M-eta(7)-N(7), and the Th species, Th(N(3))(4), is the most stable of all. Possible mixed nitride azides NMN(3) were also investigated.
authors.affiliation: Dipartimento di Chimica Fisica F. Accascina, Università di Palermo, Viale delle Scienze, I-90131 Palermo, Italy. laurag@ciam.unibo.it
authors.forename: Laura
authors.initials: L
authors.lastname: Gagliardi
authors.forename: Pekka
authors.initials: P
authors.lastname: Pyykkö