Mechanism Insights into Second-Order Nonlinear Optical Responses of Anionic Metal Clusters
Abstract We present the first-principle calculations on the electronic excitations and second-order properties in solution phase of two typical inorganic trinuclear anionic clusters, [$ MoCu_{2} $$ S_{4} $(SPh)2]2− and [$ Mo_{2} $$ CuS_{4} $]1−(edt)2($ PPh_{3} $) (edt=1,2-ethanedithiolato) in the fr...
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| Autor*in: |
Li, Qiaohong [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2011 |
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| Schlagwörter: |
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| Anmerkung: |
© Springer Science+Business Media, LLC 2011 |
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| Übergeordnetes Werk: |
Enthalten in: Journal of cluster science - Springer US, 1990, 22(2011), 3 vom: 21. Juni, Seite 365-380 |
|---|---|
| Übergeordnetes Werk: |
volume:22 ; year:2011 ; number:3 ; day:21 ; month:06 ; pages:365-380 |
| Links: |
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| DOI / URN: |
10.1007/s10876-011-0391-5 |
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OLC2072655250 |
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| 520 | |a Abstract We present the first-principle calculations on the electronic excitations and second-order properties in solution phase of two typical inorganic trinuclear anionic clusters, [$ MoCu_{2} $$ S_{4} $(SPh)2]2− and [$ Mo_{2} $$ CuS_{4} $]1−(edt)2($ PPh_{3} $) (edt=1,2-ethanedithiolato) in the framework of density functional theory (DFT). The computed excitation energies are in good agreement with the outcome of the measurements. The predicted values of the molecular quadratic hyperpolarizabilities are of the comparable order of those of the typical organometallic chromophores. We demonstrate the significant contributions to the second-order responses from the charge transfers between the metal centers (MMCT) which are ascribed to the direct metal–metal bonding interactions in these two charged clusters. This meaningful ligand-independent mechanism for the second-order response largely relates to metal–metal bonding strength, and the understanding will benefit to the future design of the new-generation molecular based nonlinear optical materials and optoelectronic devices by means of the conscious tuning of metal–metal interactions and metal-core structures of inorganic polynuclear clusters. | ||
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| 700 | 1 | |a Wei, Yongqin |4 aut | |
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10.1007/s10876-011-0391-5 doi (DE-627)OLC2072655250 (DE-He213)s10876-011-0391-5-p DE-627 ger DE-627 rakwb eng 500 VZ 11 ssgn Li, Qiaohong verfasserin aut Mechanism Insights into Second-Order Nonlinear Optical Responses of Anionic Metal Clusters 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2011 Abstract We present the first-principle calculations on the electronic excitations and second-order properties in solution phase of two typical inorganic trinuclear anionic clusters, [$ MoCu_{2} $$ S_{4} $(SPh)2]2− and [$ Mo_{2} $$ CuS_{4} $]1−(edt)2($ PPh_{3} $) (edt=1,2-ethanedithiolato) in the framework of density functional theory (DFT). The computed excitation energies are in good agreement with the outcome of the measurements. The predicted values of the molecular quadratic hyperpolarizabilities are of the comparable order of those of the typical organometallic chromophores. We demonstrate the significant contributions to the second-order responses from the charge transfers between the metal centers (MMCT) which are ascribed to the direct metal–metal bonding interactions in these two charged clusters. This meaningful ligand-independent mechanism for the second-order response largely relates to metal–metal bonding strength, and the understanding will benefit to the future design of the new-generation molecular based nonlinear optical materials and optoelectronic devices by means of the conscious tuning of metal–metal interactions and metal-core structures of inorganic polynuclear clusters. Density functional calculations Charge transfer Metal–metal interactions Nonlinear optics Wu, Kechen aut Sa, Rongjian aut Wei, Yongqin aut Enthalten in Journal of cluster science Springer US, 1990 22(2011), 3 vom: 21. Juni, Seite 365-380 (DE-627)130895687 (DE-600)1042216-X (DE-576)023130083 1040-7278 nnns volume:22 year:2011 number:3 day:21 month:06 pages:365-380 https://doi.org/10.1007/s10876-011-0391-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_70 AR 22 2011 3 21 06 365-380 |
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10.1007/s10876-011-0391-5 doi (DE-627)OLC2072655250 (DE-He213)s10876-011-0391-5-p DE-627 ger DE-627 rakwb eng 500 VZ 11 ssgn Li, Qiaohong verfasserin aut Mechanism Insights into Second-Order Nonlinear Optical Responses of Anionic Metal Clusters 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2011 Abstract We present the first-principle calculations on the electronic excitations and second-order properties in solution phase of two typical inorganic trinuclear anionic clusters, [$ MoCu_{2} $$ S_{4} $(SPh)2]2− and [$ Mo_{2} $$ CuS_{4} $]1−(edt)2($ PPh_{3} $) (edt=1,2-ethanedithiolato) in the framework of density functional theory (DFT). The computed excitation energies are in good agreement with the outcome of the measurements. The predicted values of the molecular quadratic hyperpolarizabilities are of the comparable order of those of the typical organometallic chromophores. We demonstrate the significant contributions to the second-order responses from the charge transfers between the metal centers (MMCT) which are ascribed to the direct metal–metal bonding interactions in these two charged clusters. This meaningful ligand-independent mechanism for the second-order response largely relates to metal–metal bonding strength, and the understanding will benefit to the future design of the new-generation molecular based nonlinear optical materials and optoelectronic devices by means of the conscious tuning of metal–metal interactions and metal-core structures of inorganic polynuclear clusters. Density functional calculations Charge transfer Metal–metal interactions Nonlinear optics Wu, Kechen aut Sa, Rongjian aut Wei, Yongqin aut Enthalten in Journal of cluster science Springer US, 1990 22(2011), 3 vom: 21. Juni, Seite 365-380 (DE-627)130895687 (DE-600)1042216-X (DE-576)023130083 1040-7278 nnns volume:22 year:2011 number:3 day:21 month:06 pages:365-380 https://doi.org/10.1007/s10876-011-0391-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_70 AR 22 2011 3 21 06 365-380 |
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10.1007/s10876-011-0391-5 doi (DE-627)OLC2072655250 (DE-He213)s10876-011-0391-5-p DE-627 ger DE-627 rakwb eng 500 VZ 11 ssgn Li, Qiaohong verfasserin aut Mechanism Insights into Second-Order Nonlinear Optical Responses of Anionic Metal Clusters 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2011 Abstract We present the first-principle calculations on the electronic excitations and second-order properties in solution phase of two typical inorganic trinuclear anionic clusters, [$ MoCu_{2} $$ S_{4} $(SPh)2]2− and [$ Mo_{2} $$ CuS_{4} $]1−(edt)2($ PPh_{3} $) (edt=1,2-ethanedithiolato) in the framework of density functional theory (DFT). The computed excitation energies are in good agreement with the outcome of the measurements. The predicted values of the molecular quadratic hyperpolarizabilities are of the comparable order of those of the typical organometallic chromophores. We demonstrate the significant contributions to the second-order responses from the charge transfers between the metal centers (MMCT) which are ascribed to the direct metal–metal bonding interactions in these two charged clusters. This meaningful ligand-independent mechanism for the second-order response largely relates to metal–metal bonding strength, and the understanding will benefit to the future design of the new-generation molecular based nonlinear optical materials and optoelectronic devices by means of the conscious tuning of metal–metal interactions and metal-core structures of inorganic polynuclear clusters. Density functional calculations Charge transfer Metal–metal interactions Nonlinear optics Wu, Kechen aut Sa, Rongjian aut Wei, Yongqin aut Enthalten in Journal of cluster science Springer US, 1990 22(2011), 3 vom: 21. Juni, Seite 365-380 (DE-627)130895687 (DE-600)1042216-X (DE-576)023130083 1040-7278 nnns volume:22 year:2011 number:3 day:21 month:06 pages:365-380 https://doi.org/10.1007/s10876-011-0391-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_70 AR 22 2011 3 21 06 365-380 |
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10.1007/s10876-011-0391-5 doi (DE-627)OLC2072655250 (DE-He213)s10876-011-0391-5-p DE-627 ger DE-627 rakwb eng 500 VZ 11 ssgn Li, Qiaohong verfasserin aut Mechanism Insights into Second-Order Nonlinear Optical Responses of Anionic Metal Clusters 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2011 Abstract We present the first-principle calculations on the electronic excitations and second-order properties in solution phase of two typical inorganic trinuclear anionic clusters, [$ MoCu_{2} $$ S_{4} $(SPh)2]2− and [$ Mo_{2} $$ CuS_{4} $]1−(edt)2($ PPh_{3} $) (edt=1,2-ethanedithiolato) in the framework of density functional theory (DFT). The computed excitation energies are in good agreement with the outcome of the measurements. The predicted values of the molecular quadratic hyperpolarizabilities are of the comparable order of those of the typical organometallic chromophores. We demonstrate the significant contributions to the second-order responses from the charge transfers between the metal centers (MMCT) which are ascribed to the direct metal–metal bonding interactions in these two charged clusters. This meaningful ligand-independent mechanism for the second-order response largely relates to metal–metal bonding strength, and the understanding will benefit to the future design of the new-generation molecular based nonlinear optical materials and optoelectronic devices by means of the conscious tuning of metal–metal interactions and metal-core structures of inorganic polynuclear clusters. Density functional calculations Charge transfer Metal–metal interactions Nonlinear optics Wu, Kechen aut Sa, Rongjian aut Wei, Yongqin aut Enthalten in Journal of cluster science Springer US, 1990 22(2011), 3 vom: 21. Juni, Seite 365-380 (DE-627)130895687 (DE-600)1042216-X (DE-576)023130083 1040-7278 nnns volume:22 year:2011 number:3 day:21 month:06 pages:365-380 https://doi.org/10.1007/s10876-011-0391-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_70 AR 22 2011 3 21 06 365-380 |
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10.1007/s10876-011-0391-5 doi (DE-627)OLC2072655250 (DE-He213)s10876-011-0391-5-p DE-627 ger DE-627 rakwb eng 500 VZ 11 ssgn Li, Qiaohong verfasserin aut Mechanism Insights into Second-Order Nonlinear Optical Responses of Anionic Metal Clusters 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2011 Abstract We present the first-principle calculations on the electronic excitations and second-order properties in solution phase of two typical inorganic trinuclear anionic clusters, [$ MoCu_{2} $$ S_{4} $(SPh)2]2− and [$ Mo_{2} $$ CuS_{4} $]1−(edt)2($ PPh_{3} $) (edt=1,2-ethanedithiolato) in the framework of density functional theory (DFT). The computed excitation energies are in good agreement with the outcome of the measurements. The predicted values of the molecular quadratic hyperpolarizabilities are of the comparable order of those of the typical organometallic chromophores. We demonstrate the significant contributions to the second-order responses from the charge transfers between the metal centers (MMCT) which are ascribed to the direct metal–metal bonding interactions in these two charged clusters. This meaningful ligand-independent mechanism for the second-order response largely relates to metal–metal bonding strength, and the understanding will benefit to the future design of the new-generation molecular based nonlinear optical materials and optoelectronic devices by means of the conscious tuning of metal–metal interactions and metal-core structures of inorganic polynuclear clusters. Density functional calculations Charge transfer Metal–metal interactions Nonlinear optics Wu, Kechen aut Sa, Rongjian aut Wei, Yongqin aut Enthalten in Journal of cluster science Springer US, 1990 22(2011), 3 vom: 21. Juni, Seite 365-380 (DE-627)130895687 (DE-600)1042216-X (DE-576)023130083 1040-7278 nnns volume:22 year:2011 number:3 day:21 month:06 pages:365-380 https://doi.org/10.1007/s10876-011-0391-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_70 AR 22 2011 3 21 06 365-380 |
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Mechanism Insights into Second-Order Nonlinear Optical Responses of Anionic Metal Clusters |
| abstract |
Abstract We present the first-principle calculations on the electronic excitations and second-order properties in solution phase of two typical inorganic trinuclear anionic clusters, [$ MoCu_{2} $$ S_{4} $(SPh)2]2− and [$ Mo_{2} $$ CuS_{4} $]1−(edt)2($ PPh_{3} $) (edt=1,2-ethanedithiolato) in the framework of density functional theory (DFT). The computed excitation energies are in good agreement with the outcome of the measurements. The predicted values of the molecular quadratic hyperpolarizabilities are of the comparable order of those of the typical organometallic chromophores. We demonstrate the significant contributions to the second-order responses from the charge transfers between the metal centers (MMCT) which are ascribed to the direct metal–metal bonding interactions in these two charged clusters. This meaningful ligand-independent mechanism for the second-order response largely relates to metal–metal bonding strength, and the understanding will benefit to the future design of the new-generation molecular based nonlinear optical materials and optoelectronic devices by means of the conscious tuning of metal–metal interactions and metal-core structures of inorganic polynuclear clusters. © Springer Science+Business Media, LLC 2011 |
| abstractGer |
Abstract We present the first-principle calculations on the electronic excitations and second-order properties in solution phase of two typical inorganic trinuclear anionic clusters, [$ MoCu_{2} $$ S_{4} $(SPh)2]2− and [$ Mo_{2} $$ CuS_{4} $]1−(edt)2($ PPh_{3} $) (edt=1,2-ethanedithiolato) in the framework of density functional theory (DFT). The computed excitation energies are in good agreement with the outcome of the measurements. The predicted values of the molecular quadratic hyperpolarizabilities are of the comparable order of those of the typical organometallic chromophores. We demonstrate the significant contributions to the second-order responses from the charge transfers between the metal centers (MMCT) which are ascribed to the direct metal–metal bonding interactions in these two charged clusters. This meaningful ligand-independent mechanism for the second-order response largely relates to metal–metal bonding strength, and the understanding will benefit to the future design of the new-generation molecular based nonlinear optical materials and optoelectronic devices by means of the conscious tuning of metal–metal interactions and metal-core structures of inorganic polynuclear clusters. © Springer Science+Business Media, LLC 2011 |
| abstract_unstemmed |
Abstract We present the first-principle calculations on the electronic excitations and second-order properties in solution phase of two typical inorganic trinuclear anionic clusters, [$ MoCu_{2} $$ S_{4} $(SPh)2]2− and [$ Mo_{2} $$ CuS_{4} $]1−(edt)2($ PPh_{3} $) (edt=1,2-ethanedithiolato) in the framework of density functional theory (DFT). The computed excitation energies are in good agreement with the outcome of the measurements. The predicted values of the molecular quadratic hyperpolarizabilities are of the comparable order of those of the typical organometallic chromophores. We demonstrate the significant contributions to the second-order responses from the charge transfers between the metal centers (MMCT) which are ascribed to the direct metal–metal bonding interactions in these two charged clusters. This meaningful ligand-independent mechanism for the second-order response largely relates to metal–metal bonding strength, and the understanding will benefit to the future design of the new-generation molecular based nonlinear optical materials and optoelectronic devices by means of the conscious tuning of metal–metal interactions and metal-core structures of inorganic polynuclear clusters. © Springer Science+Business Media, LLC 2011 |
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3 |
| title_short |
Mechanism Insights into Second-Order Nonlinear Optical Responses of Anionic Metal Clusters |
| url |
https://doi.org/10.1007/s10876-011-0391-5 |
| remote_bool |
false |
| author2 |
Wu, Kechen Sa, Rongjian Wei, Yongqin |
| author2Str |
Wu, Kechen Sa, Rongjian Wei, Yongqin |
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130895687 |
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| doi_str |
10.1007/s10876-011-0391-5 |
| up_date |
2024-07-03T15:42:36.590Z |
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1803573114011910144 |
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