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Structural and electronic properties of poly(thiaheterohelicene)s

Autor
Torras, J.; Bertran, O.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry B
Data de publicació
2009-10-26
Volum
113
Número
46
Pàgina inicial
15196
Pàgina final
15203
DOI
https://doi.org/10.1021/jp9070086 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/6612 Obrir en finestra nova
URL
http://dx.doi.org/10.1021/jp9070086 Obrir en finestra nova
Resum
Quantum chemical methods have been applied on model oligomers of poly(thiaheterohelicene)s to investigate the structural and electronic properties of these systems. Specifically, the properties of the helical structures found for poly(heterohelicene) and poly(methyl-sulfonium), which were calculated using density functional theory calculations, are in good agreement with available experimental data. The geometrical parameters obtained for poly(methyl-sulfonium) reflect the enlargement of the inn...
Citació
Torras, J.; Bertran, O.; Alemán, C. Structural and electronic properties of poly(thiaheterohelicene)s. "Journal of physical chemistry B", 26 Octubre 2009, vol. 113, núm. 46, p. 15196-15203.
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

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