"Vitruvian" precursor for gas phase deposition: structural insights into iridium β-diketonate volatilities
New data on the thermodynamic properties of the melting and sublimation of a series of volatile iridium( i ) complexes [Ir(cod)(L)] with cyclooctadiene-1,5 (cod) and β-diketones (L = RC(O)CHC(O)R′) have been obtained with differential scanning calorimetry and vapor pressure measurements. Combining e...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2021-04, Vol.23 (16), p.9889-9899 |
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| creator | Vikulova, Evgeniia S Karakovskaya, Ksenya I Ilyin, Igor Yu Kovaleva, Evgenia A Piryazev, Dmitry A Zelenina, Ludmila N Sysoev, Sergey V Morozova, Natalia B Zherikova, Kseniya V |
| description | New data on the thermodynamic properties of the melting and sublimation of a series of volatile iridium(
i
) complexes [Ir(cod)(L)] with cyclooctadiene-1,5 (cod) and β-diketones (L = RC(O)CHC(O)R′) have been obtained with differential scanning calorimetry and vapor pressure measurements. Combining experimental, empirical and theoretical methods, ways to estimate difference in heat capacities between gas and crystal phases have been suggested. An effect on the volatility in introducing the simplest alkyl, fluorinated alkyl and aryl terminal groups (R and R′) into the chelate ligand has been explained in terms of a detailed crystal packing analysis supported by a quantum chemical calculation of crystal lattice energies. To reveal the influence of the coordination center, the thermal behavior of complexes was compared with that for the
tris
-chelates, [Ir(L)
3
]. The study broadens our understanding of relationships between the structure and thermal properties of volatile precursors, which is useful for further tuning effective compounds for metal-organic chemical vapor deposition purposes.
A combination of theoretical, empirical, and experimental methods was utilized to rationalize the iridium β-diketonate volatilities at the molecular level. |
| doi_str_mv | 10.1039/d1cp00464f |
| format | Article |
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i
) complexes [Ir(cod)(L)] with cyclooctadiene-1,5 (cod) and β-diketones (L = RC(O)CHC(O)R′) have been obtained with differential scanning calorimetry and vapor pressure measurements. Combining experimental, empirical and theoretical methods, ways to estimate difference in heat capacities between gas and crystal phases have been suggested. An effect on the volatility in introducing the simplest alkyl, fluorinated alkyl and aryl terminal groups (R and R′) into the chelate ligand has been explained in terms of a detailed crystal packing analysis supported by a quantum chemical calculation of crystal lattice energies. To reveal the influence of the coordination center, the thermal behavior of complexes was compared with that for the
tris
-chelates, [Ir(L)
3
]. The study broadens our understanding of relationships between the structure and thermal properties of volatile precursors, which is useful for further tuning effective compounds for metal-organic chemical vapor deposition purposes.
A combination of theoretical, empirical, and experimental methods was utilized to rationalize the iridium β-diketonate volatilities at the molecular level.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d1cp00464f</identifier><identifier>PMID: 33908514</identifier><language>eng</language><publisher>CAMBRIDGE: Royal Soc Chemistry</publisher><subject>Chelates ; Chemical compounds ; Chemistry ; Chemistry, Physical ; Crystal lattices ; Diketones ; Empirical analysis ; Iridium ; Metalorganic chemical vapor deposition ; Organic chemicals ; Organic chemistry ; Physical Sciences ; Physics ; Physics, Atomic, Molecular & Chemical ; Precursors ; Quantum chemistry ; Science & Technology ; Sublimation ; Thermodynamic properties ; Vapor phases ; Vapor pressure</subject><ispartof>Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (16), p.9889-9899</ispartof><rights>Copyright Royal Society of Chemistry 2021</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>true</woscitedreferencessubscribed><woscitedreferencescount>14</woscitedreferencescount><woscitedreferencesoriginalsourcerecordid>wos000640245400001</woscitedreferencesoriginalsourcerecordid><citedby>FETCH-LOGICAL-c337t-1506a865ca92632086c6c92f2a84bbaa3eb0b66ec9cbc9519af72660a062860a3</citedby><cites>FETCH-LOGICAL-c337t-1506a865ca92632086c6c92f2a84bbaa3eb0b66ec9cbc9519af72660a062860a3</cites><orcidid>0000-0002-9127-5282 ; 0000-0002-8008-0906 ; 0000-0002-2463-5778 ; 0000-0001-7938-1456 ; 0000-0002-5027-5278</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27923,27924</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/33908514$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Vikulova, Evgeniia S</creatorcontrib><creatorcontrib>Karakovskaya, Ksenya I</creatorcontrib><creatorcontrib>Ilyin, Igor Yu</creatorcontrib><creatorcontrib>Kovaleva, Evgenia A</creatorcontrib><creatorcontrib>Piryazev, Dmitry A</creatorcontrib><creatorcontrib>Zelenina, Ludmila N</creatorcontrib><creatorcontrib>Sysoev, Sergey V</creatorcontrib><creatorcontrib>Morozova, Natalia B</creatorcontrib><creatorcontrib>Zherikova, Kseniya V</creatorcontrib><title>"Vitruvian" precursor for gas phase deposition: structural insights into iridium β-diketonate volatilities</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>PHYS CHEM CHEM PHYS</addtitle><addtitle>Phys Chem Chem Phys</addtitle><description>New data on the thermodynamic properties of the melting and sublimation of a series of volatile iridium(
i
) complexes [Ir(cod)(L)] with cyclooctadiene-1,5 (cod) and β-diketones (L = RC(O)CHC(O)R′) have been obtained with differential scanning calorimetry and vapor pressure measurements. Combining experimental, empirical and theoretical methods, ways to estimate difference in heat capacities between gas and crystal phases have been suggested. An effect on the volatility in introducing the simplest alkyl, fluorinated alkyl and aryl terminal groups (R and R′) into the chelate ligand has been explained in terms of a detailed crystal packing analysis supported by a quantum chemical calculation of crystal lattice energies. To reveal the influence of the coordination center, the thermal behavior of complexes was compared with that for the
tris
-chelates, [Ir(L)
3
]. The study broadens our understanding of relationships between the structure and thermal properties of volatile precursors, which is useful for further tuning effective compounds for metal-organic chemical vapor deposition purposes.
A combination of theoretical, empirical, and experimental methods was utilized to rationalize the iridium β-diketonate volatilities at the molecular level.</description><subject>Chelates</subject><subject>Chemical compounds</subject><subject>Chemistry</subject><subject>Chemistry, Physical</subject><subject>Crystal lattices</subject><subject>Diketones</subject><subject>Empirical analysis</subject><subject>Iridium</subject><subject>Metalorganic chemical vapor deposition</subject><subject>Organic chemicals</subject><subject>Organic chemistry</subject><subject>Physical Sciences</subject><subject>Physics</subject><subject>Physics, Atomic, Molecular & Chemical</subject><subject>Precursors</subject><subject>Quantum chemistry</subject><subject>Science & Technology</subject><subject>Sublimation</subject><subject>Thermodynamic properties</subject><subject>Vapor phases</subject><subject>Vapor pressure</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><sourceid>HGBXW</sourceid><recordid>eNqN0stu1DAUBmCrAtHSsmEPssoGUQV8iydhhwK9SJXKou02OnGc1m0mDj52Ea_Fg_SZ8HTKILHqwjpefL9l-Tchrzn7yJmsP_XczIwprYYtssOVlkXNKvVss1_obfIS8YYxxksuX5BtKbMoudoht_uXLoZ052Dap3OwJgX0gQ55XQHS-RrQ0t7OHl10fvpMMWsTU4CRugnd1XXEvImeuuB6l5b0_nfRu1sb_QTR0js_QnRjDlvcI88HGNG-epy75OLw23lzXJyeHZ00X04LI-UiFrxkGipdGqiFloJV2mhTi0FApboOQNqOdVpbU5vO1CWvYVgIrRkwLao85C55vz53Dv5HshjbpUNjxxEm6xO2ImckZyXnmb77j974FKZ8uwcllK7USn1YKxM8YrBDOwe3hPCr5axdVdB-5c33hwoOM377eGTqlrbf0L9vnsHBGvy0nR_QODsZu2G5JK2YUKViq76yrp6uGxdhVVPj0xRz9M06GtBsEv8-i_wDcqutDA</recordid><startdate>20210428</startdate><enddate>20210428</enddate><creator>Vikulova, Evgeniia S</creator><creator>Karakovskaya, Ksenya I</creator><creator>Ilyin, Igor Yu</creator><creator>Kovaleva, Evgenia A</creator><creator>Piryazev, Dmitry A</creator><creator>Zelenina, Ludmila N</creator><creator>Sysoev, Sergey V</creator><creator>Morozova, Natalia B</creator><creator>Zherikova, Kseniya V</creator><general>Royal Soc Chemistry</general><general>Royal Society of Chemistry</general><scope>BLEPL</scope><scope>DTL</scope><scope>HGBXW</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-9127-5282</orcidid><orcidid>https://orcid.org/0000-0002-8008-0906</orcidid><orcidid>https://orcid.org/0000-0002-2463-5778</orcidid><orcidid>https://orcid.org/0000-0001-7938-1456</orcidid><orcidid>https://orcid.org/0000-0002-5027-5278</orcidid></search><sort><creationdate>20210428</creationdate><title>"Vitruvian" precursor for gas phase deposition: structural insights into iridium β-diketonate volatilities</title><author>Vikulova, Evgeniia S ; Karakovskaya, Ksenya I ; Ilyin, Igor Yu ; Kovaleva, Evgenia A ; Piryazev, Dmitry A ; Zelenina, Ludmila N ; Sysoev, Sergey V ; Morozova, Natalia B ; Zherikova, Kseniya V</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c337t-1506a865ca92632086c6c92f2a84bbaa3eb0b66ec9cbc9519af72660a062860a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Chelates</topic><topic>Chemical compounds</topic><topic>Chemistry</topic><topic>Chemistry, Physical</topic><topic>Crystal lattices</topic><topic>Diketones</topic><topic>Empirical analysis</topic><topic>Iridium</topic><topic>Metalorganic chemical vapor deposition</topic><topic>Organic chemicals</topic><topic>Organic chemistry</topic><topic>Physical Sciences</topic><topic>Physics</topic><topic>Physics, Atomic, Molecular & Chemical</topic><topic>Precursors</topic><topic>Quantum chemistry</topic><topic>Science & Technology</topic><topic>Sublimation</topic><topic>Thermodynamic properties</topic><topic>Vapor phases</topic><topic>Vapor pressure</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Vikulova, Evgeniia S</creatorcontrib><creatorcontrib>Karakovskaya, Ksenya I</creatorcontrib><creatorcontrib>Ilyin, Igor Yu</creatorcontrib><creatorcontrib>Kovaleva, Evgenia A</creatorcontrib><creatorcontrib>Piryazev, Dmitry A</creatorcontrib><creatorcontrib>Zelenina, Ludmila N</creatorcontrib><creatorcontrib>Sysoev, Sergey V</creatorcontrib><creatorcontrib>Morozova, Natalia B</creatorcontrib><creatorcontrib>Zherikova, Kseniya V</creatorcontrib><collection>Web of Science Core Collection</collection><collection>Science Citation Index Expanded</collection><collection>Web of Science - Science Citation Index Expanded - 2021</collection><collection>PubMed</collection><collection>CrossRef</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><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Vikulova, Evgeniia S</au><au>Karakovskaya, Ksenya I</au><au>Ilyin, Igor Yu</au><au>Kovaleva, Evgenia A</au><au>Piryazev, Dmitry A</au><au>Zelenina, Ludmila N</au><au>Sysoev, Sergey V</au><au>Morozova, Natalia B</au><au>Zherikova, Kseniya V</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>"Vitruvian" precursor for gas phase deposition: structural insights into iridium β-diketonate volatilities</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><stitle>PHYS CHEM CHEM PHYS</stitle><addtitle>Phys Chem Chem Phys</addtitle><date>2021-04-28</date><risdate>2021</risdate><volume>23</volume><issue>16</issue><spage>9889</spage><epage>9899</epage><pages>9889-9899</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>New data on the thermodynamic properties of the melting and sublimation of a series of volatile iridium(
i
) complexes [Ir(cod)(L)] with cyclooctadiene-1,5 (cod) and β-diketones (L = RC(O)CHC(O)R′) have been obtained with differential scanning calorimetry and vapor pressure measurements. Combining experimental, empirical and theoretical methods, ways to estimate difference in heat capacities between gas and crystal phases have been suggested. An effect on the volatility in introducing the simplest alkyl, fluorinated alkyl and aryl terminal groups (R and R′) into the chelate ligand has been explained in terms of a detailed crystal packing analysis supported by a quantum chemical calculation of crystal lattice energies. To reveal the influence of the coordination center, the thermal behavior of complexes was compared with that for the
tris
-chelates, [Ir(L)
3
]. The study broadens our understanding of relationships between the structure and thermal properties of volatile precursors, which is useful for further tuning effective compounds for metal-organic chemical vapor deposition purposes.
A combination of theoretical, empirical, and experimental methods was utilized to rationalize the iridium β-diketonate volatilities at the molecular level.</abstract><cop>CAMBRIDGE</cop><pub>Royal Soc Chemistry</pub><pmid>33908514</pmid><doi>10.1039/d1cp00464f</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0002-9127-5282</orcidid><orcidid>https://orcid.org/0000-0002-8008-0906</orcidid><orcidid>https://orcid.org/0000-0002-2463-5778</orcidid><orcidid>https://orcid.org/0000-0001-7938-1456</orcidid><orcidid>https://orcid.org/0000-0002-5027-5278</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (16), p.9889-9899 |
| issn | 1463-9076 1463-9084 |
| language | eng |
| recordid | cdi_crossref_primary_10_1039_D1CP00464F |
| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Chelates Chemical compounds Chemistry Chemistry, Physical Crystal lattices Diketones Empirical analysis Iridium Metalorganic chemical vapor deposition Organic chemicals Organic chemistry Physical Sciences Physics Physics, Atomic, Molecular & Chemical Precursors Quantum chemistry Science & Technology Sublimation Thermodynamic properties Vapor phases Vapor pressure |
| title | "Vitruvian" precursor for gas phase deposition: structural insights into iridium β-diketonate volatilities |
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