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DFT study of linear and nonlinear optical properties of donor-acceptor substituted stilbenes, azobenzenes and benzilideneanilines

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Abstract

A theoretical analysis of the linear and nonlinear optical properties of six push–pull π-conjugated molecules with stilbene, azobenzene and benzilideneaniline as a backbone is presented. The photophysical properties of the investigated systems were determined by using response functions combined with density functional theory (DFT). Several different exchange-correlation potentials were applied in order to determine parameters describing the one- and two-photon spectra of the studied molecules. In particular, the recently proposed Coulomb-attenuated model (CAM-B3LYP) was used to describe charge-transfer (CT) excited states. In order to compare theoretical predictions with available experimental data, calculations with inclusion of solvent effects were performed. The BLYP and the CAM-B3LYP functionals were found to yield values of two-photon absorption (TPA) probabilities closer to experimental values than the B3LYP functional or the HF wavefunction. Moreover, molecular static hyperpolarisabilities were determined using both DFT and second-order Møller-Plesset perturbation (MP2) theory. Likewise, the CAM-B3LYP functional was found to outperform other applied exchange-correlation potentials in determining first hyperpolarisability (β). Moreover, it was confirmed on a purely theoretical basis that the presence of a –C=C– bridge between the phenyl rings leads to a much larger nonlinear optical response in comparison with a –N=N– bridge.

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Acknowledgements

Computational grants from the Poznan Supercomputing and Networking Center (PCSS) and ACK CYFRONET AGH are acknowledged. The author thanks Dr. Żaneta Czyżnikowska for computing excited state dipole moments using the CC2 approach.

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  1. Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, Kurpińskiego 5, 85-950, Bydgoszcz, Poland

    Przemysław Krawczyk

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Correspondence to Przemysław Krawczyk.

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Krawczyk, P. DFT study of linear and nonlinear optical properties of donor-acceptor substituted stilbenes, azobenzenes and benzilideneanilines. J Mol Model 16, 659–668 (2010). https://doi.org/10.1007/s00894-009-0623-x

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  • DOI: https://doi.org/10.1007/s00894-009-0623-x

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