From Pentalene to Dicyclopenta[b,g]naphthalene, or the Change towards Delocalized Structures
Using triples‐corrected coupled‐cluster methods as well as other high‐level theoretical approximations, the optimized parameters and isomerization barriers of the family of compounds cyclopentadiene–(benzene)x–cyclopentadiene (x=0, 1, 2) are computed. In contrast to previous studies, s‐indacene pres...
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| Veröffentlicht in: | Chemphyschem 2006-01, Vol.7 (1), p.240-244 |
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| creator | García Cuesta, Inmaculada Coriani, Sonia Lazzeretti, Paolo Sánchez de Merás, Alfredo M. J. |
| description | Using triples‐corrected coupled‐cluster methods as well as other high‐level theoretical approximations, the optimized parameters and isomerization barriers of the family of compounds cyclopentadiene–(benzene)x–cyclopentadiene (x=0, 1, 2) are computed. In contrast to previous studies, s‐indacene presents a localized C2h geometry. Also, the localized structure of pentalene is found to be the most stable, but when two benzene rings are intercalated between the five‐member rings of pentalene, the resulting molecule preferably adopts a delocalized D2h conformation.
One ring is not enough: A detailed, high‐level ab initio study of a series of cyclopentadiene–(benzene)x–cyclopentadiene (x=0, 1, 2) molecules is presented. When x=0, 1, a localized structure is favored; but, for x=2, a delocalized structure is obtained (see figure). |
| doi_str_mv | 10.1002/cphc.200500327 |
| format | Article |
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One ring is not enough: A detailed, high‐level ab initio study of a series of cyclopentadiene–(benzene)x–cyclopentadiene (x=0, 1, 2) molecules is presented. When x=0, 1, a localized structure is favored; but, for x=2, a delocalized structure is obtained (see figure).</description><identifier>ISSN: 1439-4235</identifier><identifier>EISSN: 1439-7641</identifier><identifier>DOI: 10.1002/cphc.200500327</identifier><identifier>PMID: 16317794</identifier><language>eng</language><publisher>Weinheim: WILEY-VCH Verlag</publisher><subject>ab initio calculations ; arenes ; aromaticity ; electronic structure ; fused-ring systems</subject><ispartof>Chemphyschem, 2006-01, Vol.7 (1), p.240-244</ispartof><rights>Copyright © 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c4477-48503c4771c67421d9ff06cf77475777c38bfd07c42f394b78e5b17a76e3f8eb3</citedby><cites>FETCH-LOGICAL-c4477-48503c4771c67421d9ff06cf77475777c38bfd07c42f394b78e5b17a76e3f8eb3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fcphc.200500327$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fcphc.200500327$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,776,780,1411,27901,27902,45550,45551</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/16317794$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>García Cuesta, Inmaculada</creatorcontrib><creatorcontrib>Coriani, Sonia</creatorcontrib><creatorcontrib>Lazzeretti, Paolo</creatorcontrib><creatorcontrib>Sánchez de Merás, Alfredo M. J.</creatorcontrib><title>From Pentalene to Dicyclopenta[b,g]naphthalene, or the Change towards Delocalized Structures</title><title>Chemphyschem</title><addtitle>ChemPhysChem</addtitle><description>Using triples‐corrected coupled‐cluster methods as well as other high‐level theoretical approximations, the optimized parameters and isomerization barriers of the family of compounds cyclopentadiene–(benzene)x–cyclopentadiene (x=0, 1, 2) are computed. In contrast to previous studies, s‐indacene presents a localized C2h geometry. Also, the localized structure of pentalene is found to be the most stable, but when two benzene rings are intercalated between the five‐member rings of pentalene, the resulting molecule preferably adopts a delocalized D2h conformation.
One ring is not enough: A detailed, high‐level ab initio study of a series of cyclopentadiene–(benzene)x–cyclopentadiene (x=0, 1, 2) molecules is presented. When x=0, 1, a localized structure is favored; but, for x=2, a delocalized structure is obtained (see figure).</description><subject>ab initio calculations</subject><subject>arenes</subject><subject>aromaticity</subject><subject>electronic structure</subject><subject>fused-ring systems</subject><issn>1439-4235</issn><issn>1439-7641</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2006</creationdate><recordtype>article</recordtype><recordid>eNqFkE1Pg0AQhjdG40f16tFw8iR1l10YOBrqV9KoiZqaqNksyyAoBdyFaP31UttUb55mMvO8z-ElZJ_RIaPUO9ZNrocepT6l3IM1ss0Ej1wIBFtf7sLj_hbZsfaVUhpSYJtkiwWcAURimzydmXrq3GDVqhIrdNraGRV6psu6md8ek6OX50o1eZv__I-c2jhtjk6cq-pljn8ok1pnhGWtVVl8YerctqbTbWfQ7pKNTJUW95ZzQO7PTu_iC3d8fX4Zn4xdLQSAK0Kfct1vTAcgPJZGWUYDnQEI8AFA8zDJUgpaeBmPRAIh-gkDBQHyLMSED8jhwtuY-r1D28ppYTWWpaqw7qwEGkS9PezB4QLUprbWYCYbU0yVmUlG5bxPOe9TrvrsAwdLc5dMMf3FlwX2QLQAPooSZ__oZHxzEf-Vu4tsYVv8XGWVeZMBcPDl5OpcPowmtzDyAhnyb1UJkSo</recordid><startdate>20060116</startdate><enddate>20060116</enddate><creator>García Cuesta, Inmaculada</creator><creator>Coriani, Sonia</creator><creator>Lazzeretti, Paolo</creator><creator>Sánchez de Merás, Alfredo M. J.</creator><general>WILEY-VCH Verlag</general><general>WILEY‐VCH Verlag</general><scope>BSCLL</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20060116</creationdate><title>From Pentalene to Dicyclopenta[b,g]naphthalene, or the Change towards Delocalized Structures</title><author>García Cuesta, Inmaculada ; Coriani, Sonia ; Lazzeretti, Paolo ; Sánchez de Merás, Alfredo M. J.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c4477-48503c4771c67421d9ff06cf77475777c38bfd07c42f394b78e5b17a76e3f8eb3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2006</creationdate><topic>ab initio calculations</topic><topic>arenes</topic><topic>aromaticity</topic><topic>electronic structure</topic><topic>fused-ring systems</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>García Cuesta, Inmaculada</creatorcontrib><creatorcontrib>Coriani, Sonia</creatorcontrib><creatorcontrib>Lazzeretti, Paolo</creatorcontrib><creatorcontrib>Sánchez de Merás, Alfredo M. J.</creatorcontrib><collection>Istex</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Chemphyschem</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>García Cuesta, Inmaculada</au><au>Coriani, Sonia</au><au>Lazzeretti, Paolo</au><au>Sánchez de Merás, Alfredo M. J.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>From Pentalene to Dicyclopenta[b,g]naphthalene, or the Change towards Delocalized Structures</atitle><jtitle>Chemphyschem</jtitle><addtitle>ChemPhysChem</addtitle><date>2006-01-16</date><risdate>2006</risdate><volume>7</volume><issue>1</issue><spage>240</spage><epage>244</epage><pages>240-244</pages><issn>1439-4235</issn><eissn>1439-7641</eissn><abstract>Using triples‐corrected coupled‐cluster methods as well as other high‐level theoretical approximations, the optimized parameters and isomerization barriers of the family of compounds cyclopentadiene–(benzene)x–cyclopentadiene (x=0, 1, 2) are computed. In contrast to previous studies, s‐indacene presents a localized C2h geometry. Also, the localized structure of pentalene is found to be the most stable, but when two benzene rings are intercalated between the five‐member rings of pentalene, the resulting molecule preferably adopts a delocalized D2h conformation.
One ring is not enough: A detailed, high‐level ab initio study of a series of cyclopentadiene–(benzene)x–cyclopentadiene (x=0, 1, 2) molecules is presented. When x=0, 1, a localized structure is favored; but, for x=2, a delocalized structure is obtained (see figure).</abstract><cop>Weinheim</cop><pub>WILEY-VCH Verlag</pub><pmid>16317794</pmid><doi>10.1002/cphc.200500327</doi><tpages>5</tpages></addata></record> |
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| source | Wiley Online Library Journals Frontfile Complete |
| subjects | ab initio calculations arenes aromaticity electronic structure fused-ring systems |
| title | From Pentalene to Dicyclopenta[b,g]naphthalene, or the Change towards Delocalized Structures |
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