Structure and reactivity of gold cluster protected by triphosphine ligands: DFT study
The structure and reactivity of rhombic Au 4 cluster protected by bis(dimethylphosphinomethyl) and phenylacetylide ligands towards CO and O 2 were studied in scalar-relativistic DFT/PBE approach. The cluster is inert to noticeable CO binding or activation, while it reacts with O 2 and forms peroxide...
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| Veröffentlicht in: | Structural chemistry 2019-04, Vol.30 (2), p.501-507 |
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| container_title | Structural chemistry |
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| creator | Golosnaya, M. N. Pichugina, D. A. Kuz’menko, N. E. |
| description | The structure and reactivity of rhombic Au
4
cluster protected by bis(dimethylphosphinomethyl) and phenylacetylide ligands towards CO and O
2
were studied in scalar-relativistic DFT/PBE approach. The cluster is inert to noticeable CO binding or activation, while it reacts with O
2
and forms peroxide [O
2
Au
4
(
dmmp
)
2
(С ≡ CCH
3
)
2
]
2+
complexes. The CO oxidation on the cluster was simulated. According to the calculation and analysis of different pathways of reaction, the Au–P fragments of the cluster are the most probable active sites. The protected gold clusters are predicted to be promising heterogeneous catalysts in CO oxidation. |
| doi_str_mv | 10.1007/s11224-019-01292-2 |
| format | Article |
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4
cluster protected by bis(dimethylphosphinomethyl) and phenylacetylide ligands towards CO and O
2
were studied in scalar-relativistic DFT/PBE approach. The cluster is inert to noticeable CO binding or activation, while it reacts with O
2
and forms peroxide [O
2
Au
4
(
dmmp
)
2
(С ≡ CCH
3
)
2
]
2+
complexes. The CO oxidation on the cluster was simulated. According to the calculation and analysis of different pathways of reaction, the Au–P fragments of the cluster are the most probable active sites. The protected gold clusters are predicted to be promising heterogeneous catalysts in CO oxidation.</description><identifier>ISSN: 1040-0400</identifier><identifier>EISSN: 1572-9001</identifier><identifier>DOI: 10.1007/s11224-019-01292-2</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Chemistry ; Chemistry and Materials Science ; Clusters ; Computer Applications in Chemistry ; Gold ; Ligands ; Original Research ; Oxidation ; Physical Chemistry ; Theoretical and Computational Chemistry</subject><ispartof>Structural chemistry, 2019-04, Vol.30 (2), p.501-507</ispartof><rights>Springer Science+Business Media, LLC, part of Springer Nature 2019</rights><rights>Copyright Springer Nature B.V. 2019</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c319t-ed1c2930d12ffdb0fdb57614a4a725e9403413a784a7a0e74583e99c1b7681e73</citedby><cites>FETCH-LOGICAL-c319t-ed1c2930d12ffdb0fdb57614a4a725e9403413a784a7a0e74583e99c1b7681e73</cites><orcidid>0000-0002-0925-0749</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11224-019-01292-2$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11224-019-01292-2$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Golosnaya, M. N.</creatorcontrib><creatorcontrib>Pichugina, D. A.</creatorcontrib><creatorcontrib>Kuz’menko, N. E.</creatorcontrib><title>Structure and reactivity of gold cluster protected by triphosphine ligands: DFT study</title><title>Structural chemistry</title><addtitle>Struct Chem</addtitle><description>The structure and reactivity of rhombic Au
4
cluster protected by bis(dimethylphosphinomethyl) and phenylacetylide ligands towards CO and O
2
were studied in scalar-relativistic DFT/PBE approach. The cluster is inert to noticeable CO binding or activation, while it reacts with O
2
and forms peroxide [O
2
Au
4
(
dmmp
)
2
(С ≡ CCH
3
)
2
]
2+
complexes. The CO oxidation on the cluster was simulated. According to the calculation and analysis of different pathways of reaction, the Au–P fragments of the cluster are the most probable active sites. The protected gold clusters are predicted to be promising heterogeneous catalysts in CO oxidation.</description><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Clusters</subject><subject>Computer Applications in Chemistry</subject><subject>Gold</subject><subject>Ligands</subject><subject>Original Research</subject><subject>Oxidation</subject><subject>Physical Chemistry</subject><subject>Theoretical and Computational Chemistry</subject><issn>1040-0400</issn><issn>1572-9001</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNp9UMtOwzAQtBBIlMcPcLLEOeC1nTjmhgoFpEocaM-W62zaVCUJtoOUv8cQJG4cRvvQzOxqCLkCdgOMqdsAwLnMGOgErnnGj8gMcsUzzRgcp55JliWwU3IWwj4toRD5jKzfoh9cHDxS21bUo3Wx-WziSLuabrtDRd1hCBE97X0X0UWs6Gak0Tf9rgv9rmmRHppt0oY7-rBY0RCHarwgJ7U9BLz8redkvXhczZ-z5evTy_x-mTkBOmZYgeNasAp4XVcblpCrAqSVVvEctWRCgrCqTLNlqGReCtTawUYVJaAS5-R68k3PfQwYotl3g2_TScNBy0IKWcrE4hPL-S4Ej7XpffNu_WiAme_4zBSfSfGZn_gMTyIxiUIit1v0f9b_qL4ArVhydQ</recordid><startdate>20190415</startdate><enddate>20190415</enddate><creator>Golosnaya, M. N.</creator><creator>Pichugina, D. A.</creator><creator>Kuz’menko, N. E.</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0002-0925-0749</orcidid></search><sort><creationdate>20190415</creationdate><title>Structure and reactivity of gold cluster protected by triphosphine ligands: DFT study</title><author>Golosnaya, M. N. ; Pichugina, D. A. ; Kuz’menko, N. E.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c319t-ed1c2930d12ffdb0fdb57614a4a725e9403413a784a7a0e74583e99c1b7681e73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Clusters</topic><topic>Computer Applications in Chemistry</topic><topic>Gold</topic><topic>Ligands</topic><topic>Original Research</topic><topic>Oxidation</topic><topic>Physical Chemistry</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Golosnaya, M. N.</creatorcontrib><creatorcontrib>Pichugina, D. A.</creatorcontrib><creatorcontrib>Kuz’menko, N. E.</creatorcontrib><collection>CrossRef</collection><jtitle>Structural chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Golosnaya, M. N.</au><au>Pichugina, D. A.</au><au>Kuz’menko, N. E.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structure and reactivity of gold cluster protected by triphosphine ligands: DFT study</atitle><jtitle>Structural chemistry</jtitle><stitle>Struct Chem</stitle><date>2019-04-15</date><risdate>2019</risdate><volume>30</volume><issue>2</issue><spage>501</spage><epage>507</epage><pages>501-507</pages><issn>1040-0400</issn><eissn>1572-9001</eissn><abstract>The structure and reactivity of rhombic Au
4
cluster protected by bis(dimethylphosphinomethyl) and phenylacetylide ligands towards CO and O
2
were studied in scalar-relativistic DFT/PBE approach. The cluster is inert to noticeable CO binding or activation, while it reacts with O
2
and forms peroxide [O
2
Au
4
(
dmmp
)
2
(С ≡ CCH
3
)
2
]
2+
complexes. The CO oxidation on the cluster was simulated. According to the calculation and analysis of different pathways of reaction, the Au–P fragments of the cluster are the most probable active sites. The protected gold clusters are predicted to be promising heterogeneous catalysts in CO oxidation.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s11224-019-01292-2</doi><tpages>7</tpages><orcidid>https://orcid.org/0000-0002-0925-0749</orcidid></addata></record> |
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| language | eng |
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| source | SpringerNature Journals |
| subjects | Chemistry Chemistry and Materials Science Clusters Computer Applications in Chemistry Gold Ligands Original Research Oxidation Physical Chemistry Theoretical and Computational Chemistry |
| title | Structure and reactivity of gold cluster protected by triphosphine ligands: DFT study |
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