Second-order nonlinear optical properties of multiaddressable indolinooxazolidine derivatives: Joint Computational and hyper-Rayleigh scattering investigations

Kornelia Pielak; Flavie Bondu; Lionel Sanguinet; Vincent Rodriguez; Benoît Champagne; Frédéric Castet

doi:10.1021/acs.jpcc.6b11082

Second-order nonlinear optical properties of multiaddressable indolinooxazolidine derivatives: Joint Computational and hyper-Rayleigh scattering investigations

Kornelia Pielak, Flavie Bondu, Lionel Sanguinet, Vincent Rodriguez, Benoît Champagne, Frédéric Castet

Unite de recherche en chimie physique, theorique et structurale

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

The linear and nonlinear optical (NLO) properties of two indolinooxazolidine derivatives acting as multiaddressable switches are reported. The second-order hyperpolarizability contrasts upon commutation between their closed and open forms are characterized using hyper-Rayleigh scattering (HRS) measurements, and rationalized by means of density functional theory and post Hartree–Fock ab initio calculations. It is evidenced that the addition of a withdrawing substituent on the indolinic subunit leads to a more effective photoinduced charge transfer while decreasing the transition energy of the S0 → S1 transition, which induces a significant enhancement of the HRS response of the open form. This substitution is however detrimental to the NLO contrast, due to the concomitant increase of the HRS response of the closed form.

langue originale	Anglais
Pages (de - à)	1851-1860
Nombre de pages	10
journal	Journal of Physical Chemistry C: Nanomaterials and interfaces
Volume	121
Numéro de publication	3
Les DOIs	https://doi.org/10.1021/acs.jpcc.6b11082
Etat de la publication	Publié - 12 janv. 2017

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10.1021/acs.jpcc.6b11082

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Link to publication in Scopus

1 Pas commencé
3 Terminé

“Simulation of multi-states nanometric switches for nonlinear optical application”
Pielak-Gali, K.
Projet: Projet de thèse
INMERON: Interrupteurs Nanométriques Multi Etats à Réponses Optiques Non linéaires
Champagne, B., Castet, F. & Pielak-Gali, K.
1/01/15 → 31/12/18
Projet: Recherche
Subvention - Professeur de recherche Francqui
Nakano, M. & Castet, F.
1/09/12 → 31/12/15
Projet: Recherche

Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensif
Equipement/installations: Plateforme technolgique

Commutation of second-order nonlinear optical responses of indolino-oxazolidines: from molecules in solution to functionalized surfaces
Auteur: Pielak, K., 3 juil. 2018
Superviseur: Champagne, B. (Promoteur), Castet, F. (Personne externe) (Copromoteur), Rodriguez, V. (Personne externe) (Président), Clays, K. (Personne externe) (Jury), Matito, E. (Personne externe) (Jury), Plaquet, A. (Jury) & Cariati, E. (Personne externe) (Jury)
Student thesis: Doc types › Docteur en Sciences

Contient cette citation

Pielak, K., Bondu, F., Sanguinet, L., Rodriguez, V., Champagne, B., & Castet, F. (2017). Second-order nonlinear optical properties of multiaddressable indolinooxazolidine derivatives: Joint Computational and hyper-Rayleigh scattering investigations. Journal of Physical Chemistry C: Nanomaterials and interfaces, 121(3), 1851-1860. https://doi.org/10.1021/acs.jpcc.6b11082

@article{1dea8015b49841fdbbe9f34a2f9f8bb8,

title = "Second-order nonlinear optical properties of multiaddressable indolinooxazolidine derivatives: Joint Computational and hyper-Rayleigh scattering investigations",

abstract = "The linear and nonlinear optical (NLO) properties of two indolinooxazolidine derivatives acting as multiaddressable switches are reported. The second-order hyperpolarizability contrasts upon commutation between their closed and open forms are characterized using hyper-Rayleigh scattering (HRS) measurements, and rationalized by means of density functional theory and post Hartree–Fock ab initio calculations. It is evidenced that the addition of a withdrawing substituent on the indolinic subunit leads to a more effective photoinduced charge transfer while decreasing the transition energy of the S0 → S1 transition, which induces a significant enhancement of the HRS response of the open form. This substitution is however detrimental to the NLO contrast, due to the concomitant increase of the HRS response of the closed form.",

keywords = "Nonlinear optical properties, Quantum chemistry",

author = "Kornelia Pielak and Flavie Bondu and Lionel Sanguinet and Vincent Rodriguez and Beno{\^i}t Champagne and Fr{\'e}d{\'e}ric Castet",

note = "Funding Information: K.P. thanks the R{\'e}gion Aquitaine (INMERON Project, convention 2014-1R10102-00002867) and the University of Namur for her Ph.D. grant. V.R. is grateful to F. Adamietz for HRS experimental support and technical developments, as well as to the CNRS and the R{\'e}gion Aquitaine for funding support. This work was supported by funds from the Belgian Government (IUAP No. P7/5 {"}Functional Supramolecular Systems{"}) and the Francqui Foundation. It has also been done in the framework of the Centre of Excellence LAPHIA (Investments for the future: Programme IdEx Bordeaux - LAPHIA (ANR-10-IDEX-03-02)). The calculations were performed on the computers of the {"}Consortium des {\'E}quipements de Calcul Intensif{"}, including those of the Technological Platform of High-Performance Computing, for which financial support from the FNRS-FRFC (Convention Nos. 2.4.617.07.F and 2.5020.11) is acknowledged, as well as on the {"}M{\'e}socentre de Calcul Intensif Aquitain{"} (MCIA) of the University of Bordeaux, financed by the Conseil R{\'e}gional d'Aquitaine and the French Ministry of Research and Technology. Publisher Copyright: {\textcopyright} 2017 American Chemical Society.",

year = "2017",

month = jan,

day = "12",

doi = "10.1021/acs.jpcc.6b11082",

language = "English",

volume = "121",

pages = "1851--1860",

journal = "Journal of Physical Chemistry C: Nanomaterials and interfaces",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "3",

}

Pielak, K, Bondu, F, Sanguinet, L, Rodriguez, V, Champagne, B & Castet, F 2017, 'Second-order nonlinear optical properties of multiaddressable indolinooxazolidine derivatives: Joint Computational and hyper-Rayleigh scattering investigations', Journal of Physical Chemistry C: Nanomaterials and interfaces, VOL. 121, Numéro 3, p. 1851-1860. https://doi.org/10.1021/acs.jpcc.6b11082

Second-order nonlinear optical properties of multiaddressable indolinooxazolidine derivatives: Joint Computational and hyper-Rayleigh scattering investigations. / Pielak, Kornelia; Bondu, Flavie; Sanguinet, Lionel et al.
Dans: Journal of Physical Chemistry C: Nanomaterials and interfaces, Vol 121, Numéro 3, 12.01.2017, p. 1851-1860.

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

TY - JOUR

T1 - Second-order nonlinear optical properties of multiaddressable indolinooxazolidine derivatives

T2 - Joint Computational and hyper-Rayleigh scattering investigations

AU - Pielak, Kornelia

AU - Bondu, Flavie

AU - Sanguinet, Lionel

AU - Rodriguez, Vincent

AU - Champagne, Benoît

AU - Castet, Frédéric

N1 - Funding Information: K.P. thanks the Région Aquitaine (INMERON Project, convention 2014-1R10102-00002867) and the University of Namur for her Ph.D. grant. V.R. is grateful to F. Adamietz for HRS experimental support and technical developments, as well as to the CNRS and the Région Aquitaine for funding support. This work was supported by funds from the Belgian Government (IUAP No. P7/5 "Functional Supramolecular Systems") and the Francqui Foundation. It has also been done in the framework of the Centre of Excellence LAPHIA (Investments for the future: Programme IdEx Bordeaux - LAPHIA (ANR-10-IDEX-03-02)). The calculations were performed on the computers of the "Consortium des Équipements de Calcul Intensif", including those of the Technological Platform of High-Performance Computing, for which financial support from the FNRS-FRFC (Convention Nos. 2.4.617.07.F and 2.5020.11) is acknowledged, as well as on the "Mésocentre de Calcul Intensif Aquitain" (MCIA) of the University of Bordeaux, financed by the Conseil Régional d'Aquitaine and the French Ministry of Research and Technology. Publisher Copyright: © 2017 American Chemical Society.

PY - 2017/1/12

Y1 - 2017/1/12

N2 - The linear and nonlinear optical (NLO) properties of two indolinooxazolidine derivatives acting as multiaddressable switches are reported. The second-order hyperpolarizability contrasts upon commutation between their closed and open forms are characterized using hyper-Rayleigh scattering (HRS) measurements, and rationalized by means of density functional theory and post Hartree–Fock ab initio calculations. It is evidenced that the addition of a withdrawing substituent on the indolinic subunit leads to a more effective photoinduced charge transfer while decreasing the transition energy of the S0 → S1 transition, which induces a significant enhancement of the HRS response of the open form. This substitution is however detrimental to the NLO contrast, due to the concomitant increase of the HRS response of the closed form.

AB - The linear and nonlinear optical (NLO) properties of two indolinooxazolidine derivatives acting as multiaddressable switches are reported. The second-order hyperpolarizability contrasts upon commutation between their closed and open forms are characterized using hyper-Rayleigh scattering (HRS) measurements, and rationalized by means of density functional theory and post Hartree–Fock ab initio calculations. It is evidenced that the addition of a withdrawing substituent on the indolinic subunit leads to a more effective photoinduced charge transfer while decreasing the transition energy of the S0 → S1 transition, which induces a significant enhancement of the HRS response of the open form. This substitution is however detrimental to the NLO contrast, due to the concomitant increase of the HRS response of the closed form.

KW - Nonlinear optical properties

KW - Quantum chemistry

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U2 - 10.1021/acs.jpcc.6b11082

DO - 10.1021/acs.jpcc.6b11082

M3 - Article

AN - SCOPUS:85019904955

SN - 1932-7447

VL - 121

SP - 1851

EP - 1860

JO - Journal of Physical Chemistry C: Nanomaterials and interfaces

JF - Journal of Physical Chemistry C: Nanomaterials and interfaces

IS - 3

ER -

Second-order nonlinear optical properties of multiaddressable indolinooxazolidine derivatives: Joint Computational and hyper-Rayleigh scattering investigations

Résumé

Accès au document

Autres fichiers et liens

Empreinte digitale

Projets

“Simulation of multi-states nanometric switches for nonlinear optical application”

INMERON: Interrupteurs Nanométriques Multi Etats à Réponses Optiques Non linéaires

Subvention - Professeur de recherche Francqui

Équipement

Plateforme Technologique Calcul Intensif

Thèses de l'étudiant

Commutation of second-order nonlinear optical responses of indolino-oxazolidines: from molecules in solution to functionalized surfaces

Contient cette citation