Odd Carbon Long Linear Chains HC2n+1H (n = 4−11): Properties of the Neutrals and Radical Anions
The optimized geometries, adiabatic electron affinities, vertical electron affinities, vertical electron detachment energies (for the anions), and IR-active vibrational frequencies have been predicted for the long linear carbon chains HC(2)(n)()(+1)H (n = 4-11). The B3LYP density functional combined...
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| Veröffentlicht in: | Journal of the American Chemical Society 2002-12, Vol.124 (49), p.14716-14720 |
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| creator | HORNý, L'uboš PETRACO, Nicholas D. K. SCHAEFER, Henry F. |
| description | The optimized geometries, adiabatic electron affinities, vertical electron affinities, vertical electron detachment energies (for the anions), and IR-active vibrational frequencies have been predicted for the long linear carbon chains HC(2)(n)()(+1)H (n = 4-11). The B3LYP density functional combined with DZP and TZ2P basis sets was used in this theoretical study. These methods have been extensively calibrated versus experiment for the prediction of electron affinities (Chem. Rev. 2002, 102, 231). The computed physical properties are discussed and compared with the even carbon chains HC(2)(n)()H. The predicted electron affinities form a remarkably regular sequence: 2.12 eV (HC(9)H), 2.42 eV (HC(11)H), 2.66 eV (HC(13)H), 2.85 eV (HC(15)H), 3.01 eV (HC(17)H), 3.14 eV (HC(19)H), 3.25 eV (HC(21)H), and 3.35 eV (HC(23)H). These electron affinities are as much as 0.4 eV higher than those for analogous even carbon chains. The predicted structures display an intermediate cumulene-polyacetylene type of bonding, with the inner carbons appearing cumulenic and the outer carbons polyacetylenic. |
| doi_str_mv | 10.1021/ja0210190 |
| format | Article |
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K. ; SCHAEFER, Henry F.</creator><creatorcontrib>HORNý, L'uboš ; PETRACO, Nicholas D. K. ; SCHAEFER, Henry F.</creatorcontrib><description>The optimized geometries, adiabatic electron affinities, vertical electron affinities, vertical electron detachment energies (for the anions), and IR-active vibrational frequencies have been predicted for the long linear carbon chains HC(2)(n)()(+1)H (n = 4-11). The B3LYP density functional combined with DZP and TZ2P basis sets was used in this theoretical study. These methods have been extensively calibrated versus experiment for the prediction of electron affinities (Chem. Rev. 2002, 102, 231). The computed physical properties are discussed and compared with the even carbon chains HC(2)(n)()H. The predicted electron affinities form a remarkably regular sequence: 2.12 eV (HC(9)H), 2.42 eV (HC(11)H), 2.66 eV (HC(13)H), 2.85 eV (HC(15)H), 3.01 eV (HC(17)H), 3.14 eV (HC(19)H), 3.25 eV (HC(21)H), and 3.35 eV (HC(23)H). These electron affinities are as much as 0.4 eV higher than those for analogous even carbon chains. The predicted structures display an intermediate cumulene-polyacetylene type of bonding, with the inner carbons appearing cumulenic and the outer carbons polyacetylenic.</description><identifier>ISSN: 0002-7863</identifier><identifier>EISSN: 1520-5126</identifier><identifier>DOI: 10.1021/ja0210190</identifier><identifier>PMID: 12465983</identifier><identifier>CODEN: JACSAT</identifier><language>eng</language><publisher>Washington, DC: American Chemical Society</publisher><subject>Atomic and molecular physics ; Exact sciences and technology ; Ionization potentials, electron affinities, molecular core binding energy ; Molecular properties and interactions with photons ; Physics ; Properties of molecules and molecular ions</subject><ispartof>Journal of the American Chemical Society, 2002-12, Vol.124 (49), p.14716-14720</ispartof><rights>2003 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=14399488$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/12465983$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>HORNý, L'uboš</creatorcontrib><creatorcontrib>PETRACO, Nicholas D. K.</creatorcontrib><creatorcontrib>SCHAEFER, Henry F.</creatorcontrib><title>Odd Carbon Long Linear Chains HC2n+1H (n = 4−11): Properties of the Neutrals and Radical Anions</title><title>Journal of the American Chemical Society</title><addtitle>J. Am. Chem. Soc</addtitle><description>The optimized geometries, adiabatic electron affinities, vertical electron affinities, vertical electron detachment energies (for the anions), and IR-active vibrational frequencies have been predicted for the long linear carbon chains HC(2)(n)()(+1)H (n = 4-11). The B3LYP density functional combined with DZP and TZ2P basis sets was used in this theoretical study. These methods have been extensively calibrated versus experiment for the prediction of electron affinities (Chem. Rev. 2002, 102, 231). The computed physical properties are discussed and compared with the even carbon chains HC(2)(n)()H. The predicted electron affinities form a remarkably regular sequence: 2.12 eV (HC(9)H), 2.42 eV (HC(11)H), 2.66 eV (HC(13)H), 2.85 eV (HC(15)H), 3.01 eV (HC(17)H), 3.14 eV (HC(19)H), 3.25 eV (HC(21)H), and 3.35 eV (HC(23)H). These electron affinities are as much as 0.4 eV higher than those for analogous even carbon chains. The predicted structures display an intermediate cumulene-polyacetylene type of bonding, with the inner carbons appearing cumulenic and the outer carbons polyacetylenic.</description><subject>Atomic and molecular physics</subject><subject>Exact sciences and technology</subject><subject>Ionization potentials, electron affinities, molecular core binding energy</subject><subject>Molecular properties and interactions with photons</subject><subject>Physics</subject><subject>Properties of molecules and molecular ions</subject><issn>0002-7863</issn><issn>1520-5126</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2002</creationdate><recordtype>article</recordtype><recordid>eNpF0MFO3DAQAFALtWK3wIEfqHwpalUFPHZsJ5U4oKiwlVaA2HCOxonDetl1tnYiwR_03E_kS5qKbbnMaDRPM5oh5BjYKTAOZyscI4Oc7ZEpSM4SCVy9I1PGGE90psSEfIhxNZYpz2CfTICnSuaZmBK8aRpaYDCdp_POP9C58xYDLZbofKSzgvuvMKOfPT2n6cuv3wBfvtHb0G1t6J2NtGtpv7T02g59wHWk6Bt6h42rcU0vvOt8PCTv27Fjj3b5gNxffi-LWTK_ufpRXMwTJ1Lok7RmgK2UGoXh2uiMSWFSrFshea7RSLCmUbXCJret4sayXBsumYQRWJWJA3LyOncbup-DjX21cbG26zV62w2x0lxLrQSM8OMODmZjm2ob3AbDc_XvKSP4tAMYxzvagL528c2lIs_T7O_G5NW52Nun_30Mj5XSQsuqvF1UZb64hKK8qrj4A-IFe-s</recordid><startdate>20021211</startdate><enddate>20021211</enddate><creator>HORNý, L'uboš</creator><creator>PETRACO, Nicholas D. 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K. ; SCHAEFER, Henry F.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-i341t-4c01af557a3b27b78053b4acf35297ab51ebd6c6ad9ef62be097b25051352e683</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2002</creationdate><topic>Atomic and molecular physics</topic><topic>Exact sciences and technology</topic><topic>Ionization potentials, electron affinities, molecular core binding energy</topic><topic>Molecular properties and interactions with photons</topic><topic>Physics</topic><topic>Properties of molecules and molecular ions</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>HORNý, L'uboš</creatorcontrib><creatorcontrib>PETRACO, Nicholas D. K.</creatorcontrib><creatorcontrib>SCHAEFER, Henry F.</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>PubMed</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of the American Chemical Society</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>HORNý, L'uboš</au><au>PETRACO, Nicholas D. K.</au><au>SCHAEFER, Henry F.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Odd Carbon Long Linear Chains HC2n+1H (n = 4−11): Properties of the Neutrals and Radical Anions</atitle><jtitle>Journal of the American Chemical Society</jtitle><addtitle>J. Am. Chem. Soc</addtitle><date>2002-12-11</date><risdate>2002</risdate><volume>124</volume><issue>49</issue><spage>14716</spage><epage>14720</epage><pages>14716-14720</pages><issn>0002-7863</issn><eissn>1520-5126</eissn><coden>JACSAT</coden><abstract>The optimized geometries, adiabatic electron affinities, vertical electron affinities, vertical electron detachment energies (for the anions), and IR-active vibrational frequencies have been predicted for the long linear carbon chains HC(2)(n)()(+1)H (n = 4-11). The B3LYP density functional combined with DZP and TZ2P basis sets was used in this theoretical study. These methods have been extensively calibrated versus experiment for the prediction of electron affinities (Chem. Rev. 2002, 102, 231). The computed physical properties are discussed and compared with the even carbon chains HC(2)(n)()H. The predicted electron affinities form a remarkably regular sequence: 2.12 eV (HC(9)H), 2.42 eV (HC(11)H), 2.66 eV (HC(13)H), 2.85 eV (HC(15)H), 3.01 eV (HC(17)H), 3.14 eV (HC(19)H), 3.25 eV (HC(21)H), and 3.35 eV (HC(23)H). These electron affinities are as much as 0.4 eV higher than those for analogous even carbon chains. The predicted structures display an intermediate cumulene-polyacetylene type of bonding, with the inner carbons appearing cumulenic and the outer carbons polyacetylenic.</abstract><cop>Washington, DC</cop><pub>American Chemical Society</pub><pmid>12465983</pmid><doi>10.1021/ja0210190</doi><tpages>5</tpages></addata></record> |
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| subjects | Atomic and molecular physics Exact sciences and technology Ionization potentials, electron affinities, molecular core binding energy Molecular properties and interactions with photons Physics Properties of molecules and molecular ions |
| title | Odd Carbon Long Linear Chains HC2n+1H (n = 4−11): Properties of the Neutrals and Radical Anions |
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