Polyamidoimidonitride clusters of zirconium - A molecular orbital study

Kimberly A. Lawler, Roald Hoffmann, Mark M. Banaszak Holl, Peter T. Wolczanski

Research output: Contribution to journalArticleResearchpeer-review

7 Citations (Scopus)

Abstract

Molecular orbital calculations of the extended Hückel type on the polyamidoimidonitride clusters of zirconium indicate that there is little metal-metal bonding in the clusters; instead the clusters are held together by strong interactions with an interstitial nitride, and bridging and capping ligands. The centering nitride is shown to be important in stabilizing the cluster. The reactivity of these clusters is also examined, in particular, the possible activity of a lone pair on the interstitial nitride and the ability of the clusters to undergo reduction.

Original languageEnglish
Pages (from-to)392-400
Number of pages9
JournalZeitschrift fur Anorganische und Allgemeine Chemie
Volume622
Issue number3
DOIs
Publication statusPublished - 1 Jan 1996
Externally publishedYes

Keywords

  • Interstitial nitride
  • MO calculations
  • Zirconium polyamidoimidonitride cluster

Cite this

Lawler, Kimberly A. ; Hoffmann, Roald ; Banaszak Holl, Mark M. ; Wolczanski, Peter T. / Polyamidoimidonitride clusters of zirconium - A molecular orbital study. In: Zeitschrift fur Anorganische und Allgemeine Chemie. 1996 ; Vol. 622, No. 3. pp. 392-400.
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Polyamidoimidonitride clusters of zirconium - A molecular orbital study. / Lawler, Kimberly A.; Hoffmann, Roald; Banaszak Holl, Mark M.; Wolczanski, Peter T.

In: Zeitschrift fur Anorganische und Allgemeine Chemie, Vol. 622, No. 3, 01.01.1996, p. 392-400.

Research output: Contribution to journalArticleResearchpeer-review

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T1 - Polyamidoimidonitride clusters of zirconium - A molecular orbital study

AU - Lawler, Kimberly A.

AU - Hoffmann, Roald

AU - Banaszak Holl, Mark M.

AU - Wolczanski, Peter T.

PY - 1996/1/1

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KW - MO calculations

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