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Conference Paper: Computational Studies on the Photophysical Properties and NMR Fluxionality of the Tetranuclear Copper(I) Complexes [Cu4(m-dppm)(m4-E]2+(E= PPh and S)
| Title | Computational Studies on the Photophysical Properties and NMR Fluxionality of the Tetranuclear Copper(I) Complexes [Cu4(m-dppm)(m4-E]2+(E= PPh and S) |
|---|---|
| Authors | |
| Issue Date | 2007 |
| Publisher | American College of Surgeons (ACS) |
| Citation | The 234th American College of Surgeons (ACS) National Meeting, Boston, MA, 19-23 August 2007, Abstract no. INOR-733 How to Cite? |
| Abstract | Density functional theory (DFT) calculations at the PBE1PBE level were performed to study the electronic structures of the ground and excited states for the luminescent tetranuclear copper(I) complexes, [Cu4(μ-dppm)4(μ4-E)]2+ (E = PPh 1 and S 2), by using model complexes, [Cu4(μ-H2PCH2PH2)4(μ4-E)]2+ (E = PPh 1a and S 2a). The geometry optimizations on the lowest energy triplet state reveal that the emissive states of both complexes involve a considerable structural distortion. In addition to the photophysical properties, the fluxional behavior of 2 observed from the NMR studies but not in 1 was investigated. It is found that the fluxionality in 2 involves the shuttling of sulfido ligand through the rectangular Cu4 core. |
| Persistent Identifier | http://hdl.handle.net/10722/97381 |
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Lam, SWH | en_HK |
| dc.contributor.author | Cheng, CC | en_HK |
| dc.contributor.author | Yam, VWW | en_HK |
| dc.date.accessioned | 2010-09-25T17:06:53Z | - |
| dc.date.available | 2010-09-25T17:06:53Z | - |
| dc.date.issued | 2007 | en_HK |
| dc.identifier.citation | The 234th American College of Surgeons (ACS) National Meeting, Boston, MA, 19-23 August 2007, Abstract no. INOR-733 | en_HK |
| dc.identifier.uri | http://hdl.handle.net/10722/97381 | - |
| dc.description.abstract | Density functional theory (DFT) calculations at the PBE1PBE level were performed to study the electronic structures of the ground and excited states for the luminescent tetranuclear copper(I) complexes, [Cu4(μ-dppm)4(μ4-E)]2+ (E = PPh 1 and S 2), by using model complexes, [Cu4(μ-H2PCH2PH2)4(μ4-E)]2+ (E = PPh 1a and S 2a). The geometry optimizations on the lowest energy triplet state reveal that the emissive states of both complexes involve a considerable structural distortion. In addition to the photophysical properties, the fluxional behavior of 2 observed from the NMR studies but not in 1 was investigated. It is found that the fluxionality in 2 involves the shuttling of sulfido ligand through the rectangular Cu4 core. | - |
| dc.language | eng | en_HK |
| dc.publisher | American College of Surgeons (ACS) | - |
| dc.relation.ispartof | American College of Surgeons (ACS) National Meeting | en_HK |
| dc.title | Computational Studies on the Photophysical Properties and NMR Fluxionality of the Tetranuclear Copper(I) Complexes [Cu4(m-dppm)(m4-E]2+(E= PPh and S) | en_HK |
| dc.type | Conference_Paper | en_HK |
| dc.identifier.email | Lam, SWH: chsue@hku.hk | en_HK |
| dc.identifier.email | Cheng, CC: chengcc@hkusua.hku.hk | en_HK |
| dc.identifier.email | Yam, VWW: wwyam@hku.hk | en_HK |
| dc.identifier.authority | Lam, SWH=rp00719 | en_HK |
| dc.identifier.authority | Yam, VWW=rp00822 | en_HK |
| dc.identifier.hkuros | 137133 | en_HK |
| dc.identifier.epage | 733 | en_HK |