Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach
A complete state-averaged active space self-consistent field (SA-CASSCF) calculation by means of the SA-CASSCF(18,14)-in-BP86 Miller-Manby embedding approach was performed to explore the ground and excited electronic states of the trans-[RuCl(NO)(NH ) ] complex. Insights into the NO photodissociatio...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2017-05, Vol.19 (21), p.13860-13867 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | de Lima Batista, Ana P de Oliveira-Filho, Antonio G S Galembeck, Sérgio E |
| description | A complete state-averaged active space self-consistent field (SA-CASSCF) calculation by means of the SA-CASSCF(18,14)-in-BP86 Miller-Manby embedding approach was performed to explore the ground and excited electronic states of the trans-[RuCl(NO)(NH
)
]
complex. Insights into the NO photodissociation mechanism and Ru-NO bonding properties are provided. In addition, spin-orbit (SO) interactions were taken into account to describe and characterize the spin-forbidden transitions observed at the low-energy regions of the trans-[RuCl(NO)(NH
)
]
UV-Vis spectrum. The SA-CASSCF(18,14)-in-BP86 electronic spectrum is in great agreement with the experimental data of Schreiner [Schreiner et al., Inorg. Chem., 1972, 11, 880]. |
| doi_str_mv | 10.1039/c7cp01642e |
| format | Article |
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)
]
complex. Insights into the NO photodissociation mechanism and Ru-NO bonding properties are provided. In addition, spin-orbit (SO) interactions were taken into account to describe and characterize the spin-forbidden transitions observed at the low-energy regions of the trans-[RuCl(NO)(NH
)
]
UV-Vis spectrum. The SA-CASSCF(18,14)-in-BP86 electronic spectrum is in great agreement with the experimental data of Schreiner [Schreiner et al., Inorg. Chem., 1972, 11, 880].</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c7cp01642e</identifier><identifier>PMID: 28513675</identifier><language>eng</language><publisher>England</publisher><subject>Chemical bonds ; Electronics ; Grounds ; Low energy ; Mathematical models ; Nitrosyls ; Physical chemistry ; Ruthenium</subject><ispartof>Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (21), p.13860-13867</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c320t-93bc20365aba5fcd3e194652cc98533c8307e73d57d5474d298ee87cd6284ce23</citedby><cites>FETCH-LOGICAL-c320t-93bc20365aba5fcd3e194652cc98533c8307e73d57d5474d298ee87cd6284ce23</cites><orcidid>0000-0002-9675-6106 ; 0000-0002-8867-475X</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27903,27904</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/28513675$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>de Lima Batista, Ana P</creatorcontrib><creatorcontrib>de Oliveira-Filho, Antonio G S</creatorcontrib><creatorcontrib>Galembeck, Sérgio E</creatorcontrib><title>Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>A complete state-averaged active space self-consistent field (SA-CASSCF) calculation by means of the SA-CASSCF(18,14)-in-BP86 Miller-Manby embedding approach was performed to explore the ground and excited electronic states of the trans-[RuCl(NO)(NH
)
]
complex. Insights into the NO photodissociation mechanism and Ru-NO bonding properties are provided. In addition, spin-orbit (SO) interactions were taken into account to describe and characterize the spin-forbidden transitions observed at the low-energy regions of the trans-[RuCl(NO)(NH
)
]
UV-Vis spectrum. The SA-CASSCF(18,14)-in-BP86 electronic spectrum is in great agreement with the experimental data of Schreiner [Schreiner et al., Inorg. Chem., 1972, 11, 880].</description><subject>Chemical bonds</subject><subject>Electronics</subject><subject>Grounds</subject><subject>Low energy</subject><subject>Mathematical models</subject><subject>Nitrosyls</subject><subject>Physical chemistry</subject><subject>Ruthenium</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNqFkc1OwzAQhC0EovxdeADkI0IK-CeO42MVWkBCgNRyjlx72xjFSYgTRN-ExyUt0CunWWk_zY52EDqn5JoSrm6MNA2hScxgDx3ROOGRImm8v5tlMkLHIbwRQqig_BCNWDpoIsUR-nop6q5uinVwRpe4aesG2s5BwLqyuCsAPz3jZsO0UIIOgD2YQlcueFwvscZtP0CV6z2uXNfWYV1iX1sosal9U8IndtUHhM6tdAcW98FVq61tNp7Nsmnkquh2OsfgF2DtZqebIYM2xSk6WOoywNmvnqDX6WSe3UePz3cP2fgxMpyRLlJ8YRjhidALLZbGcqAqTgQzRqWCc5NyIkFyK6QVsYwtUylAKo1NWBobYPwEXf74Dmff-yFp7l0wUJa6groPOVVUcMYVVf-jqVJSEUXjAb36Qc3wktDCMm9a53W7zinJN6XlmcxetqVNBvji17dfeLA79K8l_g20cJPg</recordid><startdate>20170531</startdate><enddate>20170531</enddate><creator>de Lima Batista, Ana P</creator><creator>de Oliveira-Filho, Antonio G S</creator><creator>Galembeck, Sérgio E</creator><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0002-9675-6106</orcidid><orcidid>https://orcid.org/0000-0002-8867-475X</orcidid></search><sort><creationdate>20170531</creationdate><title>Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach</title><author>de Lima Batista, Ana P ; de Oliveira-Filho, Antonio G S ; Galembeck, Sérgio E</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c320t-93bc20365aba5fcd3e194652cc98533c8307e73d57d5474d298ee87cd6284ce23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Chemical bonds</topic><topic>Electronics</topic><topic>Grounds</topic><topic>Low energy</topic><topic>Mathematical models</topic><topic>Nitrosyls</topic><topic>Physical chemistry</topic><topic>Ruthenium</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>de Lima Batista, Ana P</creatorcontrib><creatorcontrib>de Oliveira-Filho, Antonio G S</creatorcontrib><creatorcontrib>Galembeck, Sérgio E</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>de Lima Batista, Ana P</au><au>de Oliveira-Filho, Antonio G S</au><au>Galembeck, Sérgio E</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2017-05-31</date><risdate>2017</risdate><volume>19</volume><issue>21</issue><spage>13860</spage><epage>13867</epage><pages>13860-13867</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>A complete state-averaged active space self-consistent field (SA-CASSCF) calculation by means of the SA-CASSCF(18,14)-in-BP86 Miller-Manby embedding approach was performed to explore the ground and excited electronic states of the trans-[RuCl(NO)(NH
)
]
complex. Insights into the NO photodissociation mechanism and Ru-NO bonding properties are provided. In addition, spin-orbit (SO) interactions were taken into account to describe and characterize the spin-forbidden transitions observed at the low-energy regions of the trans-[RuCl(NO)(NH
)
]
UV-Vis spectrum. The SA-CASSCF(18,14)-in-BP86 electronic spectrum is in great agreement with the experimental data of Schreiner [Schreiner et al., Inorg. Chem., 1972, 11, 880].</abstract><cop>England</cop><pmid>28513675</pmid><doi>10.1039/c7cp01642e</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0002-9675-6106</orcidid><orcidid>https://orcid.org/0000-0002-8867-475X</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (21), p.13860-13867 |
| issn | 1463-9076 1463-9084 |
| language | eng |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Chemical bonds Electronics Grounds Low energy Mathematical models Nitrosyls Physical chemistry Ruthenium |
| title | Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach |
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