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Theoretical Treatment of 3-phenylsubstituted Thiophenes and their Intrinsically Conducting Polymers

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Personen und Körperschaften: Alhalasah, Wasim, Holze, Rudolf
Titel: Theoretical Treatment of 3-phenylsubstituted Thiophenes and their Intrinsically Conducting Polymers
Format: E-Artikel
Sprache: Englisch
veröffentlicht:
Chemnitz Technische Universität Chemnitz
Online-Ausg.. 2009
Gesamtaufnahme: , Electrochemical Society Transactions. – 2 (23) 45 – 62 (2007); DOI:10.1149/1.2409008
Schlagwörter:
Quelle: Qucosa
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520 |a A series of 3-(p-X-phenyl) thiophene monomers (X= –H, –CH3, – OCH3, –COOC2H5, –COCH3,–NO2) was electrochemically polymerized to furnish polymer films that could be reversibly reduced and oxidized (n- and p-doped). The oxidation potentials of the monomers and formal potentials of the n- and p-doping processes of polymers were correlated with resonance and inductive effects of the substituents on the phenyl ring as well as the semiempirically calculated heats of formation of the monomer radical cations. Moreover, the oxidation potentials of the monomers were correlated with the ionization potentials of the monomers calculated using density functional theory. The reactivity for coupling reactions and the major regioselective products of the polymerization reaction of mono- and oligo-3-phenylthiophenes are inferred from the calculated lone electron spin densities of the respective radical cations. The ionization potentials, which correspond to the energies for generating radical cations during oxidative processes were estimated. 
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author Alhalasah, Wasim
author2 Holze, Rudolf
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contents A series of 3-(p-X-phenyl) thiophene monomers (X= –H, –CH3, – OCH3, –COOC2H5, –COCH3,–NO2) was electrochemically polymerized to furnish polymer films that could be reversibly reduced and oxidized (n- and p-doped). The oxidation potentials of the monomers and formal potentials of the n- and p-doping processes of polymers were correlated with resonance and inductive effects of the substituents on the phenyl ring as well as the semiempirically calculated heats of formation of the monomer radical cations. Moreover, the oxidation potentials of the monomers were correlated with the ionization potentials of the monomers calculated using density functional theory. The reactivity for coupling reactions and the major regioselective products of the polymerization reaction of mono- and oligo-3-phenylthiophenes are inferred from the calculated lone electron spin densities of the respective radical cations. The ionization potentials, which correspond to the energies for generating radical cations during oxidative processes were estimated.
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spelling Alhalasah, Wasim, Theoretical Treatment of 3-phenylsubstituted Thiophenes and their Intrinsically Conducting Polymers, Chemnitz Technische Universität Chemnitz, Online-Ausg. 2009 Online-Ressource (Text) Universitätsbibliothek Chemnitz, A series of 3-(p-X-phenyl) thiophene monomers (X= –H, –CH3, – OCH3, –COOC2H5, –COCH3,–NO2) was electrochemically polymerized to furnish polymer films that could be reversibly reduced and oxidized (n- and p-doped). The oxidation potentials of the monomers and formal potentials of the n- and p-doping processes of polymers were correlated with resonance and inductive effects of the substituents on the phenyl ring as well as the semiempirically calculated heats of formation of the monomer radical cations. Moreover, the oxidation potentials of the monomers were correlated with the ionization potentials of the monomers calculated using density functional theory. The reactivity for coupling reactions and the major regioselective products of the polymerization reaction of mono- and oligo-3-phenylthiophenes are inferred from the calculated lone electron spin densities of the respective radical cations. The ionization potentials, which correspond to the energies for generating radical cations during oxidative processes were estimated., 209Th Ecs Meeting, Petr Zuman, Ionization, Monomer, Oxidation, Polymers, Thiophene, Elektrochemie, Monomere, Holze, Rudolf, Electrochemical Society Transactions. – 2 (23) 45 – 62 (2007); DOI:10.1149/1.2409008, text/html https://nbn-resolving.org/urn:nbn:de:bsz:ch1-200900660 Online-Zugriff
spellingShingle Alhalasah, Wasim, Theoretical Treatment of 3-phenylsubstituted Thiophenes and their Intrinsically Conducting Polymers, A series of 3-(p-X-phenyl) thiophene monomers (X= –H, –CH3, – OCH3, –COOC2H5, –COCH3,–NO2) was electrochemically polymerized to furnish polymer films that could be reversibly reduced and oxidized (n- and p-doped). The oxidation potentials of the monomers and formal potentials of the n- and p-doping processes of polymers were correlated with resonance and inductive effects of the substituents on the phenyl ring as well as the semiempirically calculated heats of formation of the monomer radical cations. Moreover, the oxidation potentials of the monomers were correlated with the ionization potentials of the monomers calculated using density functional theory. The reactivity for coupling reactions and the major regioselective products of the polymerization reaction of mono- and oligo-3-phenylthiophenes are inferred from the calculated lone electron spin densities of the respective radical cations. The ionization potentials, which correspond to the energies for generating radical cations during oxidative processes were estimated., 209Th Ecs Meeting, Petr Zuman, Ionization, Monomer, Oxidation, Polymers, Thiophene, Elektrochemie, Monomere
title Theoretical Treatment of 3-phenylsubstituted Thiophenes and their Intrinsically Conducting Polymers
title_auth Theoretical Treatment of 3-phenylsubstituted Thiophenes and their Intrinsically Conducting Polymers
title_full Theoretical Treatment of 3-phenylsubstituted Thiophenes and their Intrinsically Conducting Polymers
title_fullStr Theoretical Treatment of 3-phenylsubstituted Thiophenes and their Intrinsically Conducting Polymers
title_full_unstemmed Theoretical Treatment of 3-phenylsubstituted Thiophenes and their Intrinsically Conducting Polymers
title_in_hierarchy
title_short Theoretical Treatment of 3-phenylsubstituted Thiophenes and their Intrinsically Conducting Polymers
title_sort theoretical treatment of 3-phenylsubstituted thiophenes and their intrinsically conducting polymers
title_unstemmed Theoretical Treatment of 3-phenylsubstituted Thiophenes and their Intrinsically Conducting Polymers
topic 209Th Ecs Meeting, Petr Zuman, Ionization, Monomer, Oxidation, Polymers, Thiophene, Elektrochemie, Monomere
topic_facet 209Th Ecs Meeting, Petr Zuman, Ionization, Monomer, Oxidation, Polymers, Thiophene, Elektrochemie, Monomere
url https://nbn-resolving.org/urn:nbn:de:bsz:ch1-200900660
urn urn:nbn:de:bsz:ch1-200900660
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