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Molecular conformation in organic films from quantum chemistry ab initio calculations and second harmonic spectroscopy

Autor
Macovez, R.; López Bigas, N.; Mariano, M.; Maymó, M.; Martorell, J.
Tipus d'activitat
Article en revista
Revista
The journal of physical chemistry. Part C, nanomaterials and interfaces
Data de publicació
2012-11-30
Volum
116
Número
51
Pàgina inicial
26784
Pàgina final
26790
DOI
https://doi.org/10.1021/jp3075018 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/17573 Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021%2Fjp3075018 Obrir en finestra nova
Resum
Identifying molecular species and conformations at surfaces is of interest for both catalytic and biointerfacial research. Here, we present an extinction and second harmonic spectroscopy study of films of crystal violet together with quantum chemistry ab initio calculations on several conformation geometries of this dye. By comparing experimental and theoretical data, we identify the molecular species responsible for the spectral resonances, and we ascribe the nonlinear optical generation to pyr...
Citació
Macovez, R. [et al.]. Molecular conformation in organic films from quantum chemistry ab initio calculations and second harmonic spectroscopy. "The journal of physical chemistry. Part C, nanomaterials and interfaces", 30 Novembre 2012, vol. 116, núm. 51, p. 26784-26790.
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
DONLL - Dinàmica no Lineal, Òptica no Lineal i Làsers
GCM - Grup de Caracterització de Materials

Participants