Comparison between Quantum Mechanical Computations of NLO Properties and Experimental Data of Selected Functionalized Azo-Dyes

Nonlinear optical (NLO) materials have been extensively studied for many years. The search of new materials with NLO properties is an important research field. Significant interest still exists in the design and development of materials exhibiting large second and third-order NLO response because of the potential application in optoelectronics devices. In this talk, comparison between quantum mechanical computations of NLO properties and experimental data in selected azo-dyes will be done. Particularly we will focus on correlation between macroscopic level and microscipic one. To reveal the microscopic second-order NLO properties of a family of azo-azulenes, the electric dipole moments (μ) and static first hyperpolarizabilities (ß) have been evaluated by using density functional theory (DFT) quantum mechanical calculations at B3LYP/ 6-311+G (d, p) level. The calculation results with non-zero values on first hyperpolarizabilities indicate that the title molecules might possess microscopic second-order NLO phenomena. The maximum one-photon absorption (OPA) wavelengths obtained by theoretical computations using the configuration interaction (CI) method are located in the visible region, supporting the π → π* transitions. We have also calculated the dynamic second (χ2) and third-order (χ3) susceptibilities using the time-dependent Hartree-Fock (TDHF) method

Nonlinear optical properties of azo-azulenes derivatives

Date du colloque&nbsp;: 06/2010</p

Highly conjugated organometallic complexes as suitable candidates for molecular nonlinear optics applications

The non-linear optical properties of π-conjugated of organometallic complexes and their derivatives have recently gained particular interest due to their extended π-system and the strong electron donating character[1]. The knowledge of the nonlinear optical response, as well as the impact of the charge transfer on the nonlinearity is very important. Such systems can be used in a variety of applications particularly for molecular nonlinear optics applications. In this contribution nonlinear optical response of self-assembled molecular corners will be also presented as such class of molecular systems could be controlled with external stimuli, particularly using ultrafast light is of great importance for nanophotonics applications like optical computing, optical switching, because they could be used as building blocks for more complicated molecular systems. Sub molecular components, like rotaxanes, catenanes could be suitable and promising candidates for nonlinear optical applications [2]. In this talk nonlinear optical response of orthogonal tetrathiafulvalene-based bricks, which can be self-organized into orthogonal dimers, through metal assisted assembly with Pd(II) or Pt(II) salts will be also discussed. A Comparative study of the nonlinear optical response will be given. [1] Sahraoui, J. Luc, A. Meghea, R. Czaplicki, J.-L. Fillaut and A. Migalska-Zalas Nonlinear optics and surface relief gratings in alkynyl-ruthenium complexes Journal of Optics A: Pure and Applied Optics (Special Issue on Optics of Nanocomposite Materials), 11, 024005 (26pp), (2009) [2] K. Iliopoulos, R. Czaplicki, H. El Ouazzani, J. Y. Balandier, M. Chas, S. Goeb, M. Salle, D. Gindre, B. Sahraoui,, Physical origin of the third order nonlinear optical response of orthogonal pyrrolo-tetrathiafulvalene derivatives, APL 97 101104 201

Physical origin of nonlinear optical response of self-assembled molecular corners based on TTF systems

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