Radical character of non-IPR isomer 28324 of C80 fullerene
The molecular structure of the 28324 isomer ( C 1 ) of C 80 fullerene was analyzed based on the concept of substructures in fullerene molecules and with allowance for results of relevant quantum chemical calculations. The distribution of single, double, and delocalized π-bonds is presented for the f...
Gespeichert in:
| Veröffentlicht in: | Russian chemical bulletin 2021-09, Vol.70 (9), p.1651-1656 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 1656 |
|---|---|
| container_issue | 9 |
| container_start_page | 1651 |
| container_title | Russian chemical bulletin |
| container_volume | 70 |
| creator | Khamatgalimov, A. R. Petrovicheva, I. V. Kovalenko, V. I. |
| description | The molecular structure of the 28324 isomer (
C
1
) of C
80
fullerene was analyzed based on the concept of substructures in fullerene molecules and with allowance for results of relevant quantum chemical calculations. The distribution of single, double, and delocalized π-bonds is presented for the first time. It is shown that the instability of the fullerene studied is due to its open-shell structure and high local strain. It was found that positions of endohedral metal atoms inside the fullerene cage are in the region of the radical cluster discovered. |
| doi_str_mv | 10.1007/s11172-021-3266-4 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2586501674</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2586501674</sourcerecordid><originalsourceid>FETCH-LOGICAL-c268t-5dcb4764c87c1e7b3f4f817fc46e967606a2538f920c0993e9ae6e45e3b9a58b3</originalsourceid><addsrcrecordid>eNp1kE9LAzEUxIMoWKsfwNuC52he_sebFK2FglL0HLLpi7Zsd2vSHvz27rKCJ09vGGbmwY-Qa2C3wJi5KwBgOGUcqOBaU3lCJqCMoA4MnPaa9abiVp2Ti1K2jDFurZ2Q-1VYb2JoqvgZcogHzFWXqrZr6eJ1VW1Kt-sdbgWXgz-zrErHpsGMLV6SsxSagle_d0renx7fZs90-TJfzB6WNHJtD1StYy2NltGaCGhqkWSyYFKUGp02munAlbDJcRaZcwJdQI1SoahdULYWU3Iz7u5z93XEcvDb7pjb_qXnymrFQBvZp2BMxdyVkjH5fd7sQv72wPyAyI-IfI_ID4j80OFjp_TZ9gPz3_L_pR8aWWWa</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2586501674</pqid></control><display><type>article</type><title>Radical character of non-IPR isomer 28324 of C80 fullerene</title><source>SpringerNature Journals</source><creator>Khamatgalimov, A. R. ; Petrovicheva, I. V. ; Kovalenko, V. I.</creator><creatorcontrib>Khamatgalimov, A. R. ; Petrovicheva, I. V. ; Kovalenko, V. I.</creatorcontrib><description>The molecular structure of the 28324 isomer (
C
1
) of C
80
fullerene was analyzed based on the concept of substructures in fullerene molecules and with allowance for results of relevant quantum chemical calculations. The distribution of single, double, and delocalized π-bonds is presented for the first time. It is shown that the instability of the fullerene studied is due to its open-shell structure and high local strain. It was found that positions of endohedral metal atoms inside the fullerene cage are in the region of the radical cluster discovered.</description><identifier>ISSN: 1066-5285</identifier><identifier>EISSN: 1573-9171</identifier><identifier>DOI: 10.1007/s11172-021-3266-4</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Chemistry ; Chemistry and Materials Science ; Chemistry/Food Science ; Full Articles ; Fullerenes ; Inorganic Chemistry ; Molecular structure ; Organic Chemistry ; Quantum chemistry ; Shells (structural forms)</subject><ispartof>Russian chemical bulletin, 2021-09, Vol.70 (9), p.1651-1656</ispartof><rights>Springer Science+Business Media LLC 2021</rights><rights>Springer Science+Business Media LLC 2021.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c268t-5dcb4764c87c1e7b3f4f817fc46e967606a2538f920c0993e9ae6e45e3b9a58b3</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/s11172-021-3266-4$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11172-021-3266-4$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Khamatgalimov, A. R.</creatorcontrib><creatorcontrib>Petrovicheva, I. V.</creatorcontrib><creatorcontrib>Kovalenko, V. I.</creatorcontrib><title>Radical character of non-IPR isomer 28324 of C80 fullerene</title><title>Russian chemical bulletin</title><addtitle>Russ Chem Bull</addtitle><description>The molecular structure of the 28324 isomer (
C
1
) of C
80
fullerene was analyzed based on the concept of substructures in fullerene molecules and with allowance for results of relevant quantum chemical calculations. The distribution of single, double, and delocalized π-bonds is presented for the first time. It is shown that the instability of the fullerene studied is due to its open-shell structure and high local strain. It was found that positions of endohedral metal atoms inside the fullerene cage are in the region of the radical cluster discovered.</description><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Chemistry/Food Science</subject><subject>Full Articles</subject><subject>Fullerenes</subject><subject>Inorganic Chemistry</subject><subject>Molecular structure</subject><subject>Organic Chemistry</subject><subject>Quantum chemistry</subject><subject>Shells (structural forms)</subject><issn>1066-5285</issn><issn>1573-9171</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp1kE9LAzEUxIMoWKsfwNuC52he_sebFK2FglL0HLLpi7Zsd2vSHvz27rKCJ09vGGbmwY-Qa2C3wJi5KwBgOGUcqOBaU3lCJqCMoA4MnPaa9abiVp2Ti1K2jDFurZ2Q-1VYb2JoqvgZcogHzFWXqrZr6eJ1VW1Kt-sdbgWXgz-zrErHpsGMLV6SsxSagle_d0renx7fZs90-TJfzB6WNHJtD1StYy2NltGaCGhqkWSyYFKUGp02munAlbDJcRaZcwJdQI1SoahdULYWU3Iz7u5z93XEcvDb7pjb_qXnymrFQBvZp2BMxdyVkjH5fd7sQv72wPyAyI-IfI_ID4j80OFjp_TZ9gPz3_L_pR8aWWWa</recordid><startdate>20210901</startdate><enddate>20210901</enddate><creator>Khamatgalimov, A. R.</creator><creator>Petrovicheva, I. V.</creator><creator>Kovalenko, V. I.</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20210901</creationdate><title>Radical character of non-IPR isomer 28324 of C80 fullerene</title><author>Khamatgalimov, A. R. ; Petrovicheva, I. V. ; Kovalenko, V. I.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c268t-5dcb4764c87c1e7b3f4f817fc46e967606a2538f920c0993e9ae6e45e3b9a58b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Chemistry/Food Science</topic><topic>Full Articles</topic><topic>Fullerenes</topic><topic>Inorganic Chemistry</topic><topic>Molecular structure</topic><topic>Organic Chemistry</topic><topic>Quantum chemistry</topic><topic>Shells (structural forms)</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Khamatgalimov, A. R.</creatorcontrib><creatorcontrib>Petrovicheva, I. V.</creatorcontrib><creatorcontrib>Kovalenko, V. I.</creatorcontrib><collection>CrossRef</collection><jtitle>Russian chemical bulletin</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Khamatgalimov, A. R.</au><au>Petrovicheva, I. V.</au><au>Kovalenko, V. I.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Radical character of non-IPR isomer 28324 of C80 fullerene</atitle><jtitle>Russian chemical bulletin</jtitle><stitle>Russ Chem Bull</stitle><date>2021-09-01</date><risdate>2021</risdate><volume>70</volume><issue>9</issue><spage>1651</spage><epage>1656</epage><pages>1651-1656</pages><issn>1066-5285</issn><eissn>1573-9171</eissn><abstract>The molecular structure of the 28324 isomer (
C
1
) of C
80
fullerene was analyzed based on the concept of substructures in fullerene molecules and with allowance for results of relevant quantum chemical calculations. The distribution of single, double, and delocalized π-bonds is presented for the first time. It is shown that the instability of the fullerene studied is due to its open-shell structure and high local strain. It was found that positions of endohedral metal atoms inside the fullerene cage are in the region of the radical cluster discovered.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s11172-021-3266-4</doi><tpages>6</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1066-5285 |
| ispartof | Russian chemical bulletin, 2021-09, Vol.70 (9), p.1651-1656 |
| issn | 1066-5285 1573-9171 |
| language | eng |
| recordid | cdi_proquest_journals_2586501674 |
| source | SpringerNature Journals |
| subjects | Chemistry Chemistry and Materials Science Chemistry/Food Science Full Articles Fullerenes Inorganic Chemistry Molecular structure Organic Chemistry Quantum chemistry Shells (structural forms) |
| title | Radical character of non-IPR isomer 28324 of C80 fullerene |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-28T16%3A16%3A27IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Radical%20character%20of%20non-IPR%20isomer%2028324%20of%20C80%20fullerene&rft.jtitle=Russian%20chemical%20bulletin&rft.au=Khamatgalimov,%20A.%20R.&rft.date=2021-09-01&rft.volume=70&rft.issue=9&rft.spage=1651&rft.epage=1656&rft.pages=1651-1656&rft.issn=1066-5285&rft.eissn=1573-9171&rft_id=info:doi/10.1007/s11172-021-3266-4&rft_dat=%3Cproquest_cross%3E2586501674%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2586501674&rft_id=info:pmid/&rfr_iscdi=true |