Mostra el registre d'ítem simple
Molecular conformation in organic films from quantum chemistry ab initio calculations and second harmonic spectroscopy
dc.contributor.author | Macovez, Roberto |
dc.contributor.author | López, Núria |
dc.contributor.author | Mariano, Marina |
dc.contributor.author | Maymó Camós, Marc |
dc.contributor.author | Martorell Pena, Jordi |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear |
dc.date.accessioned | 2013-02-05T08:38:55Z |
dc.date.created | 2012-11-30 |
dc.date.issued | 2012-11-30 |
dc.identifier.citation | 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. |
dc.identifier.issn | 1932-7447 |
dc.identifier.uri | http://hdl.handle.net/2117/17573 |
dc.description.abstract | 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 pyramidal conformers with nonzero dipolar hyperpolarizability. Our results, which are consistent with recent findings on alcohol solutions of the same dye, help to settle a long-standing debate and demonstrate that nonlinear second harmonic spectroscopy is a valuable tool for identifying and probing molecular conformation in interfacial systems. |
dc.format.extent | 7 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::Química física |
dc.subject | Àrees temàtiques de la UPC::Física::Física molecular::Espectroscòpia molecular |
dc.subject.lcsh | Molecular structure |
dc.subject.lcsh | Quantum chemistry |
dc.title | Molecular conformation in organic films from quantum chemistry ab initio calculations and second harmonic spectroscopy |
dc.type | Article |
dc.subject.lemac | Física quàntica |
dc.subject.lemac | Estructura molecular |
dc.contributor.group | Universitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials |
dc.contributor.group | Universitat Politècnica de Catalunya. DONLL - Dinàmica no Lineal, Òptica no Lineal i Làsers |
dc.identifier.doi | 10.1021/jp3075018 |
dc.relation.publisherversion | http://pubs.acs.org/doi/abs/10.1021%2Fjp3075018 |
dc.rights.access | Restricted access - publisher's policy |
local.identifier.drac | 11176439 |
dc.description.version | Postprint (published version) |
dc.date.lift | 10000-01-01 |
local.citation.author | Macovez, R.; López, N.; Mariano, M.; Maymò, M.; Martorell, J. |
local.citation.publicationName | The journal of physical chemistry. Part C, nanomaterials and interfaces |
local.citation.volume | 116 |
local.citation.number | 51 |
local.citation.startingPage | 26784 |
local.citation.endingPage | 26790 |
Fitxers d'aquest items
Aquest ítem apareix a les col·leccions següents
-
Articles de revista [341]
-
Articles de revista [603]
-
Articles de revista [332]