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 language | English |
|---|---|
| Pages (from-to) | 392-400 |
| Number of pages | 9 |
| Journal | Zeitschrift fur Anorganische und Allgemeine Chemie |
| Volume | 622 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 1 Jan 1996 |
| Externally published | Yes |
Keywords
- Interstitial nitride
- MO calculations
- Zirconium polyamidoimidonitride cluster
Cite this
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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 journal › Article › Research › peer-review
TY - JOUR
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
Y1 - 1996/1/1
N2 - 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.
AB - 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.
KW - Interstitial nitride
KW - MO calculations
KW - Zirconium polyamidoimidonitride cluster
UR - http://www.scopus.com/inward/record.url?scp=0030540816&partnerID=8YFLogxK
U2 - 10.1002/zaac.19966220303
DO - 10.1002/zaac.19966220303
M3 - Article
AN - SCOPUS:0030540816
VL - 622
SP - 392
EP - 400
JO - Zeitschrift fur Anorganische und Allgemeine Chemie
JF - Zeitschrift fur Anorganische und Allgemeine Chemie
SN - 0044-2313
IS - 3
ER -