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Properties of oligothiophene dendrimers as a function of molecular architecture and generation number
dc.contributor.author | Córdova Mateo, Esther |
dc.contributor.author | Rodríguez Ropero, Francisco |
dc.contributor.author | Bertran Cànovas, Òscar |
dc.contributor.author | Alemán Llansó, Carlos |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament d'Enginyeria Química |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Física Aplicada |
dc.date.accessioned | 2012-09-17T08:40:19Z |
dc.date.created | 2012-04-10 |
dc.date.issued | 2012-04-10 |
dc.identifier.citation | Córdova-Mateo, E. [et al.]. Properties of oligothiophene dendrimers as a function of molecular architecture and generation number. "Chemphyschem", 10 Abril 2012, vol. 13, núm. 5, p. 1354-1362. |
dc.identifier.issn | 1439-4235 |
dc.identifier.uri | http://hdl.handle.net/2117/16503 |
dc.description.abstract | Density functional and time-dependent density functional calculations using the B3LYP method combined with the 6-31G(d) and 6-311++G(d,p) basis sets are performed on symmetric and unsymmetric all-thiophene dendrimers containing up to 45 thiophene rings. Calculations consider both the neutral and the oxidized states of each dendrimer. The results are used to examine the molecular geometry, the ionization potential, the lowest p–p* transition energy, and the shape of the frontier orbitals. The molecular and electronic properties of these systems depend not only on the number of thiophene rings, as typically occurs for linear oligothiophenes, but also on their symmetric/unsymmetric molecular architecture. Two mathematical models developed to predict the lowest p–p* transition energy of all-thiophene dendrimers that are inaccessible to quantum mechanical calculations are tested on a dendrimer with 90 thiophene rings. |
dc.format.extent | 9 p. |
dc.language.iso | eng |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Spain |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Enginyeria química |
dc.subject.other | dendrimers |
dc.subject.other | density functional calculations |
dc.subject.other | electronic structure |
dc.subject.other | oxidation |
dc.subject.other | sulfur heterocycles |
dc.title | Properties of oligothiophene dendrimers as a function of molecular architecture and generation number |
dc.type | Article |
dc.subject.lemac | Biologia molecular |
dc.contributor.group | Universitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials |
dc.identifier.doi | 10.1002/cphc.201100780 |
dc.description.peerreviewed | Peer Reviewed |
dc.relation.publisherversion | http://onlinelibrary.wiley.com/doi/10.1002/cphc.201100780/pdf |
dc.rights.access | Restricted access - publisher's policy |
local.identifier.drac | 10331484 |
dc.description.version | Postprint (published version) |
dc.date.lift | 10000-01-01 |
local.citation.author | Córdova-Mateo, E.; Rodriguez-Ropero, F.; Bertran, O.; Alemán, C. |
local.citation.publicationName | Chemphyschem |
local.citation.volume | 13 |
local.citation.number | 5 |
local.citation.startingPage | 1354 |
local.citation.endingPage | 1362 |
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