Structural and electronic properties of 3,4-ethylenedioxythiophene, 3,4-ethylenedisulfanylfurane and thiophene oligomers: A theoretical investigation
We report the results of a series of ab initio and DFT quantum mechanical calculations on the structure and on the electronic spectral of 2,3-ethylenedioxythiophene-, thiophene- and 2,3-ethylenedithiafurane-containing oligomers. Calculations were performed on oligomers formed by n repeating units, w...
Gespeichert in:
| Veröffentlicht in: | Synthetic metals 2005-03, Vol.149 (2), p.151-156 |
|---|---|
| Hauptverfasser: | , , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 156 |
|---|---|
| container_issue | 2 |
| container_start_page | 151 |
| container_title | Synthetic metals |
| container_volume | 149 |
| creator | Alemán, Carlos Armelin, Elaine Iribarren, José Ignacio Liesa, Francisco Laso, Manuel Casanovas, Jordi |
| description | We report the results of a series of ab initio and DFT quantum mechanical calculations on the structure and on the electronic spectral of 2,3-ethylenedioxythiophene-, thiophene- and 2,3-ethylenedithiafurane-containing oligomers. Calculations were performed on oligomers formed by
n repeating units, where
n ranges from 1 to 8. The bond-length alternation patterns in the π-system, the importance of long-range interactions in the stabilization of oligomer chains, the energies of the HOMO and LUMO orbitals and the values of the lowest transition energy have been examined allowing a systematic comparison among the three families of conducting polymers. |
| doi_str_mv | 10.1016/j.synthmet.2004.12.012 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_28628316</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0379677905000263</els_id><sourcerecordid>28628316</sourcerecordid><originalsourceid>FETCH-LOGICAL-c439t-e71e84d3204faee431a5c7ae428c4fc72b089d71c1d1caefbb50e5b98b0707703</originalsourceid><addsrcrecordid>eNqFUcFu1DAQtVCR2BZ-AeUCpya1nWzs9ERVQVupEgfgbDnOuOuV115spyIfwv8y7RYq9cLJ9vjNe_PmEfKe0YZR1p9tm7yEstlBaTilXcN4Qxl_RVZMiqFu-UCPyIq2eO-FGN6Q45y3lFI28PWK_P5W0mzKnLSvdJgq8GBKisGZap_iHlJxkKtoq_a0q6FsFg8BJhd_LWXj4n6Dr9MXf3n2VofFWyQN8Mj6D1tF7-7iDlI-ry6wDDFBcQbFXbiHXNydLi6Gt-S11T7Du6fzhPz48vn75XV9-_Xq5vLitjZdO5QaBAPZTS2nndUAXcv02ggNHZems0bwkcphEsywiRkNdhzXFNbjIEcqqBC0PSEfD7zo9eeM-mrnsgHvcfA4Z8Vlz2XLegT2B6BJMecEVu2T2-m0KEbVQwpqq_6moB5SUIwrTAEbPzwp6Iw2La7EuPzc3fc4tZSI-3TAAdq9d5BUNg6CwX0mTERN0f1P6g872KZy</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>28628316</pqid></control><display><type>article</type><title>Structural and electronic properties of 3,4-ethylenedioxythiophene, 3,4-ethylenedisulfanylfurane and thiophene oligomers: A theoretical investigation</title><source>Elsevier ScienceDirect Journals</source><creator>Alemán, Carlos ; Armelin, Elaine ; Iribarren, José Ignacio ; Liesa, Francisco ; Laso, Manuel ; Casanovas, Jordi</creator><creatorcontrib>Alemán, Carlos ; Armelin, Elaine ; Iribarren, José Ignacio ; Liesa, Francisco ; Laso, Manuel ; Casanovas, Jordi</creatorcontrib><description>We report the results of a series of ab initio and DFT quantum mechanical calculations on the structure and on the electronic spectral of 2,3-ethylenedioxythiophene-, thiophene- and 2,3-ethylenedithiafurane-containing oligomers. Calculations were performed on oligomers formed by
n repeating units, where
n ranges from 1 to 8. The bond-length alternation patterns in the π-system, the importance of long-range interactions in the stabilization of oligomer chains, the energies of the HOMO and LUMO orbitals and the values of the lowest transition energy have been examined allowing a systematic comparison among the three families of conducting polymers.</description><identifier>ISSN: 0379-6779</identifier><identifier>EISSN: 1879-3290</identifier><identifier>DOI: 10.1016/j.synthmet.2004.12.012</identifier><identifier>CODEN: SYMEDZ</identifier><language>eng</language><publisher>Lausanne: Elsevier B.V</publisher><subject>3,4-Ethylenedioxythiophene ; Applied sciences ; Band gap ; Conducting polymer ; Electrical, magnetic and optical properties ; Exact sciences and technology ; Organic polymers ; PEDOT ; Physicochemistry of polymers ; Properties and characterization ; Thiophene oligomers</subject><ispartof>Synthetic metals, 2005-03, Vol.149 (2), p.151-156</ispartof><rights>2005 Elsevier B.V.</rights><rights>2005 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c439t-e71e84d3204faee431a5c7ae428c4fc72b089d71c1d1caefbb50e5b98b0707703</citedby><cites>FETCH-LOGICAL-c439t-e71e84d3204faee431a5c7ae428c4fc72b089d71c1d1caefbb50e5b98b0707703</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0379677905000263$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3536,27903,27904,65309</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=16643188$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Alemán, Carlos</creatorcontrib><creatorcontrib>Armelin, Elaine</creatorcontrib><creatorcontrib>Iribarren, José Ignacio</creatorcontrib><creatorcontrib>Liesa, Francisco</creatorcontrib><creatorcontrib>Laso, Manuel</creatorcontrib><creatorcontrib>Casanovas, Jordi</creatorcontrib><title>Structural and electronic properties of 3,4-ethylenedioxythiophene, 3,4-ethylenedisulfanylfurane and thiophene oligomers: A theoretical investigation</title><title>Synthetic metals</title><description>We report the results of a series of ab initio and DFT quantum mechanical calculations on the structure and on the electronic spectral of 2,3-ethylenedioxythiophene-, thiophene- and 2,3-ethylenedithiafurane-containing oligomers. Calculations were performed on oligomers formed by
n repeating units, where
n ranges from 1 to 8. The bond-length alternation patterns in the π-system, the importance of long-range interactions in the stabilization of oligomer chains, the energies of the HOMO and LUMO orbitals and the values of the lowest transition energy have been examined allowing a systematic comparison among the three families of conducting polymers.</description><subject>3,4-Ethylenedioxythiophene</subject><subject>Applied sciences</subject><subject>Band gap</subject><subject>Conducting polymer</subject><subject>Electrical, magnetic and optical properties</subject><subject>Exact sciences and technology</subject><subject>Organic polymers</subject><subject>PEDOT</subject><subject>Physicochemistry of polymers</subject><subject>Properties and characterization</subject><subject>Thiophene oligomers</subject><issn>0379-6779</issn><issn>1879-3290</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><recordid>eNqFUcFu1DAQtVCR2BZ-AeUCpya1nWzs9ERVQVupEgfgbDnOuOuV115spyIfwv8y7RYq9cLJ9vjNe_PmEfKe0YZR1p9tm7yEstlBaTilXcN4Qxl_RVZMiqFu-UCPyIq2eO-FGN6Q45y3lFI28PWK_P5W0mzKnLSvdJgq8GBKisGZap_iHlJxkKtoq_a0q6FsFg8BJhd_LWXj4n6Dr9MXf3n2VofFWyQN8Mj6D1tF7-7iDlI-ry6wDDFBcQbFXbiHXNydLi6Gt-S11T7Du6fzhPz48vn75XV9-_Xq5vLitjZdO5QaBAPZTS2nndUAXcv02ggNHZems0bwkcphEsywiRkNdhzXFNbjIEcqqBC0PSEfD7zo9eeM-mrnsgHvcfA4Z8Vlz2XLegT2B6BJMecEVu2T2-m0KEbVQwpqq_6moB5SUIwrTAEbPzwp6Iw2La7EuPzc3fc4tZSI-3TAAdq9d5BUNg6CwX0mTERN0f1P6g872KZy</recordid><startdate>20050331</startdate><enddate>20050331</enddate><creator>Alemán, Carlos</creator><creator>Armelin, Elaine</creator><creator>Iribarren, José Ignacio</creator><creator>Liesa, Francisco</creator><creator>Laso, Manuel</creator><creator>Casanovas, Jordi</creator><general>Elsevier B.V</general><general>Elsevier Science</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SP</scope><scope>7SR</scope><scope>7U5</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20050331</creationdate><title>Structural and electronic properties of 3,4-ethylenedioxythiophene, 3,4-ethylenedisulfanylfurane and thiophene oligomers: A theoretical investigation</title><author>Alemán, Carlos ; Armelin, Elaine ; Iribarren, José Ignacio ; Liesa, Francisco ; Laso, Manuel ; Casanovas, Jordi</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c439t-e71e84d3204faee431a5c7ae428c4fc72b089d71c1d1caefbb50e5b98b0707703</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2005</creationdate><topic>3,4-Ethylenedioxythiophene</topic><topic>Applied sciences</topic><topic>Band gap</topic><topic>Conducting polymer</topic><topic>Electrical, magnetic and optical properties</topic><topic>Exact sciences and technology</topic><topic>Organic polymers</topic><topic>PEDOT</topic><topic>Physicochemistry of polymers</topic><topic>Properties and characterization</topic><topic>Thiophene oligomers</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Alemán, Carlos</creatorcontrib><creatorcontrib>Armelin, Elaine</creatorcontrib><creatorcontrib>Iribarren, José Ignacio</creatorcontrib><creatorcontrib>Liesa, Francisco</creatorcontrib><creatorcontrib>Laso, Manuel</creatorcontrib><creatorcontrib>Casanovas, Jordi</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Electronics & Communications Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Synthetic metals</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Alemán, Carlos</au><au>Armelin, Elaine</au><au>Iribarren, José Ignacio</au><au>Liesa, Francisco</au><au>Laso, Manuel</au><au>Casanovas, Jordi</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structural and electronic properties of 3,4-ethylenedioxythiophene, 3,4-ethylenedisulfanylfurane and thiophene oligomers: A theoretical investigation</atitle><jtitle>Synthetic metals</jtitle><date>2005-03-31</date><risdate>2005</risdate><volume>149</volume><issue>2</issue><spage>151</spage><epage>156</epage><pages>151-156</pages><issn>0379-6779</issn><eissn>1879-3290</eissn><coden>SYMEDZ</coden><abstract>We report the results of a series of ab initio and DFT quantum mechanical calculations on the structure and on the electronic spectral of 2,3-ethylenedioxythiophene-, thiophene- and 2,3-ethylenedithiafurane-containing oligomers. Calculations were performed on oligomers formed by
n repeating units, where
n ranges from 1 to 8. The bond-length alternation patterns in the π-system, the importance of long-range interactions in the stabilization of oligomer chains, the energies of the HOMO and LUMO orbitals and the values of the lowest transition energy have been examined allowing a systematic comparison among the three families of conducting polymers.</abstract><cop>Lausanne</cop><cop>Amsterdam</cop><cop>New York, NY</cop><pub>Elsevier B.V</pub><doi>10.1016/j.synthmet.2004.12.012</doi><tpages>6</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0379-6779 |
| ispartof | Synthetic metals, 2005-03, Vol.149 (2), p.151-156 |
| issn | 0379-6779 1879-3290 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_28628316 |
| source | Elsevier ScienceDirect Journals |
| subjects | 3,4-Ethylenedioxythiophene Applied sciences Band gap Conducting polymer Electrical, magnetic and optical properties Exact sciences and technology Organic polymers PEDOT Physicochemistry of polymers Properties and characterization Thiophene oligomers |
| title | Structural and electronic properties of 3,4-ethylenedioxythiophene, 3,4-ethylenedisulfanylfurane and thiophene oligomers: A theoretical investigation |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-25T03%3A14%3A56IST&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=Structural%20and%20electronic%20properties%20of%203,4-ethylenedioxythiophene,%203,4-ethylenedisulfanylfurane%20and%20thiophene%20oligomers:%20A%20theoretical%20investigation&rft.jtitle=Synthetic%20metals&rft.au=Alem%C3%A1n,%20Carlos&rft.date=2005-03-31&rft.volume=149&rft.issue=2&rft.spage=151&rft.epage=156&rft.pages=151-156&rft.issn=0379-6779&rft.eissn=1879-3290&rft.coden=SYMEDZ&rft_id=info:doi/10.1016/j.synthmet.2004.12.012&rft_dat=%3Cproquest_cross%3E28628316%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=28628316&rft_id=info:pmid/&rft_els_id=S0379677905000263&rfr_iscdi=true |