Ambidentate and redox-properties of 4,7-phenanthroline-5,6-dione in cobalt complexes: a quantum chemical study
Mono- and dinuclear adducts of cobalt diketonates with tetradentate 4,7-phenanthroline- 5,6-dione were modeled within the framework of DFT UB3LYP*/6-311++G(d,p) approximation. A competitive coordination of the metal ion to different donor centers of the redox-active ligand was studied. Variation of...
Gespeichert in:
| Veröffentlicht in: | Russian chemical bulletin 2018-07, Vol.67 (7), p.1182-1189 |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 1189 |
|---|---|
| container_issue | 7 |
| container_start_page | 1182 |
| container_title | Russian chemical bulletin |
| container_volume | 67 |
| creator | Starikov, A. G. Tsaturyan, А. А. Starikova, А. А. Gusakov, Е. А. Minkin, V. I. |
| description | Mono- and dinuclear adducts of cobalt diketonates with tetradentate 4,7-phenanthroline- 5,6-dione were modeled within the framework of DFT UB3LYP*/6-311++G(d,p) approximation. A competitive coordination of the metal ion to different donor centers of the redox-active ligand was studied. Variation of substituents in the diketone moieties allowed one to reveal compounds than can undergo thermally initiated one- and two-step valence tautomeric rearrangements. The calculated energy and magnetic characteristics of the dinuclear complexes give reasons to consider them as potential basis of molecular electronics and spintronics devices. |
| doi_str_mv | 10.1007/s11172-018-2199-z |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_osti_</sourceid><recordid>TN_cdi_osti_scitechconnect_22863325</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2115779792</sourcerecordid><originalsourceid>FETCH-LOGICAL-c344t-b6ccb1238b65e2aa41b78e74319c05feb1268d16dc60476c0a7ec323e871b6a63</originalsourceid><addsrcrecordid>eNp1kEtLJTEQRhtxwMfMD5hdwK3RVNKdpN2J-IILbmbWIZ2uOzfSnbRJGtRfP5EruHJVBXW-ouo0zW9gF8CYuswAoDhloCmHvqfvB80xdErQHhQc1p5JSTuuu6PmJOdnxhjXWh834Xoe_Iih2ILEhpEkHOMrXVJcMBWPmcQtac8VXXYYbCi7FCcfkHbnko4-BiQ-EBcHO5Va5mXCV8xXxJKXtdLrTNwOZ-_sRHJZx7efzY-tnTL--qynzd-72z83D3TzdP94c72hTrRtoYN0bgAu9CA75Na2MCiNqhXQO9Ztsc6kHkGOTrJWScesQie4QK1gkFaK0-Zsvzfm4k12vqDbuRgCumI411II3n1R9d2XFXMxz3FNoR5mOFR7qlc9rxTsKZdizgm3Zkl-tunNADMf8s1evqnyzYd8814zfJ_JlQ3_MH1t_j70H0p0h2c</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2115779792</pqid></control><display><type>article</type><title>Ambidentate and redox-properties of 4,7-phenanthroline-5,6-dione in cobalt complexes: a quantum chemical study</title><source>SpringerLink Journals - AutoHoldings</source><creator>Starikov, A. G. ; Tsaturyan, А. А. ; Starikova, А. А. ; Gusakov, Е. А. ; Minkin, V. I.</creator><creatorcontrib>Starikov, A. G. ; Tsaturyan, А. А. ; Starikova, А. А. ; Gusakov, Е. А. ; Minkin, V. I.</creatorcontrib><description>Mono- and dinuclear adducts of cobalt diketonates with tetradentate 4,7-phenanthroline- 5,6-dione were modeled within the framework of DFT UB3LYP*/6-311++G(d,p) approximation. A competitive coordination of the metal ion to different donor centers of the redox-active ligand was studied. Variation of substituents in the diketone moieties allowed one to reveal compounds than can undergo thermally initiated one- and two-step valence tautomeric rearrangements. The calculated energy and magnetic characteristics of the dinuclear complexes give reasons to consider them as potential basis of molecular electronics and spintronics devices.</description><identifier>ISSN: 1066-5285</identifier><identifier>EISSN: 1573-9171</identifier><identifier>DOI: 10.1007/s11172-018-2199-z</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>ADDUCTS ; APPROXIMATIONS ; Chemistry ; Chemistry and Materials Science ; Chemistry/Food Science ; COBALT COMPLEXES ; Cobalt compounds ; DENSITY FUNCTIONAL METHOD ; Diketones ; Electronic devices ; Inorganic Chemistry ; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ; KETONES ; LIGANDS ; MAGNETIC PROPERTIES ; Mathematical analysis ; Molecular electronics ; Organic Chemistry ; PHENANTHROLINES ; Quantum chemistry ; Spintronics ; VALENCE</subject><ispartof>Russian chemical bulletin, 2018-07, Vol.67 (7), p.1182-1189</ispartof><rights>Springer Science+Business Media, LLC, part of Springer Nature 2018</rights><rights>Copyright Springer Science & Business Media 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c344t-b6ccb1238b65e2aa41b78e74319c05feb1268d16dc60476c0a7ec323e871b6a63</citedby><cites>FETCH-LOGICAL-c344t-b6ccb1238b65e2aa41b78e74319c05feb1268d16dc60476c0a7ec323e871b6a63</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11172-018-2199-z$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11172-018-2199-z$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>230,314,777,781,882,27905,27906,41469,42538,51300</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/22863325$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Starikov, A. G.</creatorcontrib><creatorcontrib>Tsaturyan, А. А.</creatorcontrib><creatorcontrib>Starikova, А. А.</creatorcontrib><creatorcontrib>Gusakov, Е. А.</creatorcontrib><creatorcontrib>Minkin, V. I.</creatorcontrib><title>Ambidentate and redox-properties of 4,7-phenanthroline-5,6-dione in cobalt complexes: a quantum chemical study</title><title>Russian chemical bulletin</title><addtitle>Russ Chem Bull</addtitle><description>Mono- and dinuclear adducts of cobalt diketonates with tetradentate 4,7-phenanthroline- 5,6-dione were modeled within the framework of DFT UB3LYP*/6-311++G(d,p) approximation. A competitive coordination of the metal ion to different donor centers of the redox-active ligand was studied. Variation of substituents in the diketone moieties allowed one to reveal compounds than can undergo thermally initiated one- and two-step valence tautomeric rearrangements. The calculated energy and magnetic characteristics of the dinuclear complexes give reasons to consider them as potential basis of molecular electronics and spintronics devices.</description><subject>ADDUCTS</subject><subject>APPROXIMATIONS</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Chemistry/Food Science</subject><subject>COBALT COMPLEXES</subject><subject>Cobalt compounds</subject><subject>DENSITY FUNCTIONAL METHOD</subject><subject>Diketones</subject><subject>Electronic devices</subject><subject>Inorganic Chemistry</subject><subject>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</subject><subject>KETONES</subject><subject>LIGANDS</subject><subject>MAGNETIC PROPERTIES</subject><subject>Mathematical analysis</subject><subject>Molecular electronics</subject><subject>Organic Chemistry</subject><subject>PHENANTHROLINES</subject><subject>Quantum chemistry</subject><subject>Spintronics</subject><subject>VALENCE</subject><issn>1066-5285</issn><issn>1573-9171</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp1kEtLJTEQRhtxwMfMD5hdwK3RVNKdpN2J-IILbmbWIZ2uOzfSnbRJGtRfP5EruHJVBXW-ouo0zW9gF8CYuswAoDhloCmHvqfvB80xdErQHhQc1p5JSTuuu6PmJOdnxhjXWh834Xoe_Iih2ILEhpEkHOMrXVJcMBWPmcQtac8VXXYYbCi7FCcfkHbnko4-BiQ-EBcHO5Va5mXCV8xXxJKXtdLrTNwOZ-_sRHJZx7efzY-tnTL--qynzd-72z83D3TzdP94c72hTrRtoYN0bgAu9CA75Na2MCiNqhXQO9Ztsc6kHkGOTrJWScesQie4QK1gkFaK0-Zsvzfm4k12vqDbuRgCumI411II3n1R9d2XFXMxz3FNoR5mOFR7qlc9rxTsKZdizgm3Zkl-tunNADMf8s1evqnyzYd8814zfJ_JlQ3_MH1t_j70H0p0h2c</recordid><startdate>20180701</startdate><enddate>20180701</enddate><creator>Starikov, A. G.</creator><creator>Tsaturyan, А. А.</creator><creator>Starikova, А. А.</creator><creator>Gusakov, Е. А.</creator><creator>Minkin, V. I.</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>20180701</creationdate><title>Ambidentate and redox-properties of 4,7-phenanthroline-5,6-dione in cobalt complexes: a quantum chemical study</title><author>Starikov, A. G. ; Tsaturyan, А. А. ; Starikova, А. А. ; Gusakov, Е. А. ; Minkin, V. I.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c344t-b6ccb1238b65e2aa41b78e74319c05feb1268d16dc60476c0a7ec323e871b6a63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>ADDUCTS</topic><topic>APPROXIMATIONS</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Chemistry/Food Science</topic><topic>COBALT COMPLEXES</topic><topic>Cobalt compounds</topic><topic>DENSITY FUNCTIONAL METHOD</topic><topic>Diketones</topic><topic>Electronic devices</topic><topic>Inorganic Chemistry</topic><topic>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</topic><topic>KETONES</topic><topic>LIGANDS</topic><topic>MAGNETIC PROPERTIES</topic><topic>Mathematical analysis</topic><topic>Molecular electronics</topic><topic>Organic Chemistry</topic><topic>PHENANTHROLINES</topic><topic>Quantum chemistry</topic><topic>Spintronics</topic><topic>VALENCE</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Starikov, A. G.</creatorcontrib><creatorcontrib>Tsaturyan, А. А.</creatorcontrib><creatorcontrib>Starikova, А. А.</creatorcontrib><creatorcontrib>Gusakov, Е. А.</creatorcontrib><creatorcontrib>Minkin, V. I.</creatorcontrib><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>Russian chemical bulletin</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Starikov, A. G.</au><au>Tsaturyan, А. А.</au><au>Starikova, А. А.</au><au>Gusakov, Е. А.</au><au>Minkin, V. I.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ambidentate and redox-properties of 4,7-phenanthroline-5,6-dione in cobalt complexes: a quantum chemical study</atitle><jtitle>Russian chemical bulletin</jtitle><stitle>Russ Chem Bull</stitle><date>2018-07-01</date><risdate>2018</risdate><volume>67</volume><issue>7</issue><spage>1182</spage><epage>1189</epage><pages>1182-1189</pages><issn>1066-5285</issn><eissn>1573-9171</eissn><abstract>Mono- and dinuclear adducts of cobalt diketonates with tetradentate 4,7-phenanthroline- 5,6-dione were modeled within the framework of DFT UB3LYP*/6-311++G(d,p) approximation. A competitive coordination of the metal ion to different donor centers of the redox-active ligand was studied. Variation of substituents in the diketone moieties allowed one to reveal compounds than can undergo thermally initiated one- and two-step valence tautomeric rearrangements. The calculated energy and magnetic characteristics of the dinuclear complexes give reasons to consider them as potential basis of molecular electronics and spintronics devices.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s11172-018-2199-z</doi><tpages>8</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1066-5285 |
| ispartof | Russian chemical bulletin, 2018-07, Vol.67 (7), p.1182-1189 |
| issn | 1066-5285 1573-9171 |
| language | eng |
| recordid | cdi_osti_scitechconnect_22863325 |
| source | SpringerLink Journals - AutoHoldings |
| subjects | ADDUCTS APPROXIMATIONS Chemistry Chemistry and Materials Science Chemistry/Food Science COBALT COMPLEXES Cobalt compounds DENSITY FUNCTIONAL METHOD Diketones Electronic devices Inorganic Chemistry INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY KETONES LIGANDS MAGNETIC PROPERTIES Mathematical analysis Molecular electronics Organic Chemistry PHENANTHROLINES Quantum chemistry Spintronics VALENCE |
| title | Ambidentate and redox-properties of 4,7-phenanthroline-5,6-dione in cobalt complexes: a quantum chemical study |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-17T20%3A05%3A12IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_osti_&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Ambidentate%20and%20redox-properties%20of%204,7-phenanthroline-5,6-dione%20in%20cobalt%20complexes:%20a%20quantum%20chemical%20study&rft.jtitle=Russian%20chemical%20bulletin&rft.au=Starikov,%20A.%20G.&rft.date=2018-07-01&rft.volume=67&rft.issue=7&rft.spage=1182&rft.epage=1189&rft.pages=1182-1189&rft.issn=1066-5285&rft.eissn=1573-9171&rft_id=info:doi/10.1007/s11172-018-2199-z&rft_dat=%3Cproquest_osti_%3E2115779792%3C/proquest_osti_%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2115779792&rft_id=info:pmid/&rfr_iscdi=true |