Theoretical design of the molecular structure of bent-core mesogens with large second-order nonlinear optical properties.

B. Champagne, J. Guthmuller, F. Perreault, A. Soldera

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

The first hyperpolarizability of two series of molecules with bent-shaped structures has been calculated at the ab initio level. The two series consist of carboxyl derivatives for which some molecules are known to exhibit banana phases and of their sulfinate homologues that have not been synthesized yet. The final purpose is to reveal the relevance or not in synthesizing these latter molecules. The strategy is based on reporting the effect of the positions of donor and acceptor groups on the central benzene ring on the structural parameters and on the first hyperpolarizabilities. It is shown that in the sulfinate series the larger first hyperpolarizabilities are incompatible with efficient geometrical character while for the carboxyl series, the opening angle between the molecular arms is typical of banana-shaped molecules but the first hyperpolarizability is only slightly enhanced. Calculations thus reveal that the sulfinate series does not need to be synthesized, whereas they show that our approach can be naturally applied to the development of new bent-shaped molecules for nonlinear optical applications.
langue originaleAnglais
Pages (de - à)7552-7560
Nombre de pages9
journalJournal of physical chemistry. C
Volume116
Numéro de publication13
Les DOIs
étatPublié - 5 avr. 2012

Empreinte digitale

Molecular structure
molecular structure
Optical properties
optical properties
Molecules
molecules
Benzene
benzene
Derivatives
rings

Citer ceci

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title = "Theoretical design of the molecular structure of bent-core mesogens with large second-order nonlinear optical properties.",
abstract = "The first hyperpolarizability of two series of molecules with bent-shaped structures has been calculated at the ab initio level. The two series consist of carboxyl derivatives for which some molecules are known to exhibit banana phases and of their sulfinate homologues that have not been synthesized yet. The final purpose is to reveal the relevance or not in synthesizing these latter molecules. The strategy is based on reporting the effect of the positions of donor and acceptor groups on the central benzene ring on the structural parameters and on the first hyperpolarizabilities. It is shown that in the sulfinate series the larger first hyperpolarizabilities are incompatible with efficient geometrical character while for the carboxyl series, the opening angle between the molecular arms is typical of banana-shaped molecules but the first hyperpolarizability is only slightly enhanced. Calculations thus reveal that the sulfinate series does not need to be synthesized, whereas they show that our approach can be naturally applied to the development of new bent-shaped molecules for nonlinear optical applications.",
author = "B. Champagne and J. Guthmuller and F. Perreault and A. Soldera",
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Theoretical design of the molecular structure of bent-core mesogens with large second-order nonlinear optical properties. / Champagne, B.; Guthmuller, J.; Perreault, F.; Soldera, A.

Dans: Journal of physical chemistry. C, Vol 116, Numéro 13, 05.04.2012, p. 7552-7560.

Résultats de recherche: Contribution à un journal/une revueArticle

TY - JOUR

T1 - Theoretical design of the molecular structure of bent-core mesogens with large second-order nonlinear optical properties.

AU - Champagne, B.

AU - Guthmuller, J.

AU - Perreault, F.

AU - Soldera, A.

PY - 2012/4/5

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AB - The first hyperpolarizability of two series of molecules with bent-shaped structures has been calculated at the ab initio level. The two series consist of carboxyl derivatives for which some molecules are known to exhibit banana phases and of their sulfinate homologues that have not been synthesized yet. The final purpose is to reveal the relevance or not in synthesizing these latter molecules. The strategy is based on reporting the effect of the positions of donor and acceptor groups on the central benzene ring on the structural parameters and on the first hyperpolarizabilities. It is shown that in the sulfinate series the larger first hyperpolarizabilities are incompatible with efficient geometrical character while for the carboxyl series, the opening angle between the molecular arms is typical of banana-shaped molecules but the first hyperpolarizability is only slightly enhanced. Calculations thus reveal that the sulfinate series does not need to be synthesized, whereas they show that our approach can be naturally applied to the development of new bent-shaped molecules for nonlinear optical applications.

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