Solvent effects on the nonlinear optical responses of anil derivatives

Aurélie Plaquet, Elena Bogdan, Liudmil Antonov, Vincent Rodriguez, Laurent Ducasse, Benoît Champagne, Frédéric Castet

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Abstract

This contribution addresses the solvent effects on the second-order nonlinear optical responses of three representative anil derivatives, and in particular on their variations upon switching between the enol-imine and keto-amine forms. The impact of solute-solvent interactions is investigated by means of ab initio and DFT calculations in which solvent effects are included through the polarizable continuum model. In addition, for one of the compounds, Hyper-Rayleigh Scattering experiments and ab initio calculations are combined to highlight the impact of the solvent-induced equilibrium displacement. These studies show that the global solvent effect on the nonlinear optical responses originates from both the displacement of the tautomeric equilibrium and from the modification of the second-order nonlinear optical response of the individual tautomeric forms.

Original languageEnglish
Title of host publicationProceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010
EditorsTheodore E. Simos, Theodore E. Simos, George Maroulis, Theodore E. Simos, Theodore E. Simos
PublisherAmerican institute of physics
Pages488-496
Number of pages9
ISBN (Electronic)9780735412828
DOIs
Publication statusPublished - 1 Jan 2015
EventInternational Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010 - Psalidi, Kos, Greece
Duration: 3 Oct 20108 Oct 2010

Publication series

NameAIP Conference Proceedings
Volume1642
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

ConferenceInternational Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010
CountryGreece
CityPsalidi, Kos
Period3/10/108/10/10

Fingerprint

Rayleigh scattering
imines
amines
solutes
continuums
interactions

Keywords

  • Hyper-Rayleigh Scattering
  • Nonlinear optics
  • Quantum-chemical calculations

Cite this

Plaquet, A., Bogdan, E., Antonov, L., Rodriguez, V., Ducasse, L., Champagne, B., & Castet, F. (2015). Solvent effects on the nonlinear optical responses of anil derivatives. In T. E. Simos, T. E. Simos, G. Maroulis, T. E. Simos, & T. E. Simos (Eds.), Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010 (pp. 488-496). [4906726] (AIP Conference Proceedings; Vol. 1642). American institute of physics. https://doi.org/10.1063/1.4906726
Plaquet, Aurélie ; Bogdan, Elena ; Antonov, Liudmil ; Rodriguez, Vincent ; Ducasse, Laurent ; Champagne, Benoît ; Castet, Frédéric. / Solvent effects on the nonlinear optical responses of anil derivatives. Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. editor / Theodore E. Simos ; Theodore E. Simos ; George Maroulis ; Theodore E. Simos ; Theodore E. Simos. American institute of physics, 2015. pp. 488-496 (AIP Conference Proceedings).
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abstract = "This contribution addresses the solvent effects on the second-order nonlinear optical responses of three representative anil derivatives, and in particular on their variations upon switching between the enol-imine and keto-amine forms. The impact of solute-solvent interactions is investigated by means of ab initio and DFT calculations in which solvent effects are included through the polarizable continuum model. In addition, for one of the compounds, Hyper-Rayleigh Scattering experiments and ab initio calculations are combined to highlight the impact of the solvent-induced equilibrium displacement. These studies show that the global solvent effect on the nonlinear optical responses originates from both the displacement of the tautomeric equilibrium and from the modification of the second-order nonlinear optical response of the individual tautomeric forms.",
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Plaquet, A, Bogdan, E, Antonov, L, Rodriguez, V, Ducasse, L, Champagne, B & Castet, F 2015, Solvent effects on the nonlinear optical responses of anil derivatives. in TE Simos, TE Simos, G Maroulis, TE Simos & TE Simos (eds), Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010., 4906726, AIP Conference Proceedings, vol. 1642, American institute of physics, pp. 488-496, International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010, Psalidi, Kos, Greece, 3/10/10. https://doi.org/10.1063/1.4906726

Solvent effects on the nonlinear optical responses of anil derivatives. / Plaquet, Aurélie; Bogdan, Elena; Antonov, Liudmil; Rodriguez, Vincent; Ducasse, Laurent; Champagne, Benoît; Castet, Frédéric.

Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. ed. / Theodore E. Simos; Theodore E. Simos; George Maroulis; Theodore E. Simos; Theodore E. Simos. American institute of physics, 2015. p. 488-496 4906726 (AIP Conference Proceedings; Vol. 1642).

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

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AB - This contribution addresses the solvent effects on the second-order nonlinear optical responses of three representative anil derivatives, and in particular on their variations upon switching between the enol-imine and keto-amine forms. The impact of solute-solvent interactions is investigated by means of ab initio and DFT calculations in which solvent effects are included through the polarizable continuum model. In addition, for one of the compounds, Hyper-Rayleigh Scattering experiments and ab initio calculations are combined to highlight the impact of the solvent-induced equilibrium displacement. These studies show that the global solvent effect on the nonlinear optical responses originates from both the displacement of the tautomeric equilibrium and from the modification of the second-order nonlinear optical response of the individual tautomeric forms.

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Plaquet A, Bogdan E, Antonov L, Rodriguez V, Ducasse L, Champagne B et al. Solvent effects on the nonlinear optical responses of anil derivatives. In Simos TE, Simos TE, Maroulis G, Simos TE, Simos TE, editors, Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. American institute of physics. 2015. p. 488-496. 4906726. (AIP Conference Proceedings). https://doi.org/10.1063/1.4906726