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Properties of oligothiophene dendrimers as a function of molecular architecture and generation number

Autor
Cordova, E.; Rodriguez, F.; Bertran, O.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Chemphyschem
Data de publicació
2012-04-10
Volum
13
Número
5
Pàgina inicial
1354
Pàgina final
1362
DOI
https://doi.org/10.1002/cphc.201100780 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/16503 Obrir en finestra nova
URL
http://onlinelibrary.wiley.com/doi/10.1002/cphc.201100780/pdf Obrir en finestra nova
Resum
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 m...
Citació
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.
Paraules clau
Dendrimers, Density Functional Calculations, Electronic Structure, Oxidation, Sulfur Heterocycles
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies

Participants