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Theoretical calculation of NLO properties of some selected σ -acetylide complexes

E. JANKOWSKA-SAHRAOUI1,* , A. MIGALSKA-ZALAS2, A. MEGHEA3

Affiliation

  1. Institut de Mathématiques Appliquées, Université Catholique de l’Ouest, 44 rue Rabelais, B.P.10808, 49008 Angers, France
  2. nstitute of Physics, J. Dlugosz Academy of Czestochowa, PL-42217, Aleja Armii Krajowej 13/15,Czestochowa, Poland
  3. "Polytechnica” University of Bucharest, Department of Applied Physical Chemistry and Electrochemistry, Romania

Abstract

The theoretical quantum chemical calculations of UV spectra and second order frequency-dependent molecular hyperpolarizability of σ -acetylide complexes, in order to propose a NLO study of these complexes on a molecular scale, was performed. For the numerical analysis, the electronic states obtained in the semi-empirical ZINDO/1 approximation within a framework of the Restricted Hartree-Fock approach with the singly excited configuration interaction method are used. Second - order hyperpolarizability γ of the organometallics has been calculated for the degenerate four wave mixing at several incident frequencies using the sum-over-state (SOS) method. The quantum chemical calculations give important informations concerning the origin of the observed spectra and information for advisable changes of the chemical content using appropriate ligands. Moreover, the information about nonlinear optical properties of the investigated molecules is crucial in order to increase the nonlinear optical response of the compounds under consideration and also for their functionalizations. Good agreement between the theoretically calculated and experimentally measured spectra was observed. Analysis of the theoretical spectra shows a substantial sensitivity to the backside groups. The theoretical calculations show that the second – order hyperpolarizabilities γ strongly depends on the wavelength of incident electromagnetic radiation. We show a big enhancement of the molecular cubic hyperpolarizability in these systems for several wavelength of incident light beam. Comparison of theoretical results with the experimental data is presented..

Keywords

Non-linear properties, Acetylicle complexes, UV spectra.

Submitted at: April 7, 2009
Accepted at: April 28, 2009

Citation

E. JANKOWSKA-SAHRAOUI, A. MIGALSKA-ZALAS, A. MEGHEA, Theoretical calculation of NLO properties of some selected σ -acetylide complexes, Journal of Optoelectronics and Advanced Materials Vol. 11, Iss. 4, pp. 520-527 (2009)