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Mononuclear and binuclear cobalt carbonyl nitrosyls: comparison with isoelectronic nickel carbonyls
| Content Provider | Semantic Scholar |
|---|---|
| Author | Gong, Xiaoli Li, Qian-Shu Xie, Yaoming King, R. Bruce Schaefer, Henry F. |
| Copyright Year | 2009 |
| Abstract | The cobalt carbonyl nitrosyls Co(NO)(CO)n (n = 4, 3, 2, 1) and Co2(NO)2(CO)n (n = 5, 4, 3, 2) have been studied by density functional theory. The lowest energy structures for the mononuclear derivatives Co(NO)(CO)n (n = 3, 2, 1) parallel those of the corresponding isoelectronic Ni(CO)n+1 derivatives. In addition, a thermodynamically unstable Co(NO)(CO)4 structure is predicted with a bent nitrosyl group. The potential energy surfaces of the binuclear cobalt carbonyl nitrosyl derivatives Co2(NO)2(CO)n (n = 5, 4, 3, 2) are complicated by the similar energies of analogous structures with bridging carbonyl or bridging nitrosyl groups. However, these structures are analogous to those previously predicted for the isoelectronic binuclear nickel carbonyls Ni2(CO)n+2. Thus the lowest energy structures of Co2(NO)2(CO)5, Co2(NO)2(CO)4, and Co2(NO)2(CO)3 have one, two, and three bridging groups, respectively, just like the isoelectronic Ni2(CO)n+2. For Co2(NO)2(CO)5 and Co2(NO)2(CO)4 the otherwise analogous structures with bridging carbonyl and/or nitrosyl groups are of very similar energies. However, for Co2(NO)2(CO)3 there appears to be a particularly stable triply carbonyl bridged structure with an unusually short CoCo distance consistent with the formal triple bond required to give the cobalt atoms the favored 18-electron configuration. |
| Starting Page | 2090 |
| Ending Page | 2101 |
| Page Count | 12 |
| File Format | PDF HTM / HTML |
| DOI | 10.1039/B908030A |
| Alternate Webpage(s) | http://www.rsc.org/suppdata/nj/b9/b908030a/b908030a.pdf |
| Alternate Webpage(s) | https://doi.org/10.1039/B908030A |
| Volume Number | 33 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
