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A computational study of the nonlinear optical properties of carbazole derivatives: theory refines experiment

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Abstract

The nonlinear optical (NLO) properties of N-ethyl dicyanocarbazole (1), N-ethyl cyanoethylacetatecarbazole (2), and N-ethyl dimethylacetatecarbazole (3) are studied with traditional hybrid and long-range corrected (LC) density functional theory (DFT) methods. The carbazoles are predicted to have planar structures with a high degree of π-conjugation and charge transfer, resulting in measurable NLO responses. The DFT data here calculated allow us to refine and correct previously reported experimental hyperpolarizabilities for these compounds. Experimental UV–vis absorption bands (related to hyperpolarizabilities estimated via solvatochromism) are also accurately reproduced by LC-DFT when using gap fitting schemes. The effects of different functionals on the HOMO–LUMO energy gaps and eventually on the total hyperpolarizabilities are discussed.

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Acknowledgments

This work was funded by King Abdulaziz University, under Grant No. (21-3-1432/HiCi). The authors, therefore, acknowledge technical and financial support of KAU.

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Authors and Affiliations

  1. Department of Chemistry, Rice University, Houston, TX, 77251-1892, USA

    Alejandro J. Garza & Gustavo E. Scuseria

  2. Chemistry Department, Faculty of Science, King Abdulaziz University, Jidda, 21589, Saudi Arabia

    Osman Ibrahim Osman, Nuha Ahmed Wazzan, Sher Bahadar Khan, Abdullah Mohamed Asiri & Gustavo E. Scuseria

  3. Center of Excellence for Advanced Materials Research (CEAMR), King Abdulaziz University, Jidda, 21589, Saudi Arabia

    Abdullah Mohamed Asiri

  4. Department of Physics and Astronomy, Rice University, Houston, TX, 77251-1892, USA

    Gustavo E. Scuseria

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  1. Alejandro J. Garza
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  2. Osman Ibrahim Osman
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  3. Nuha Ahmed Wazzan
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  4. Sher Bahadar Khan
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  5. Abdullah Mohamed Asiri
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  6. Gustavo E. Scuseria
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Correspondence to Gustavo E. Scuseria.

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Garza, A.J., Osman, O.I., Wazzan, N.A. et al. A computational study of the nonlinear optical properties of carbazole derivatives: theory refines experiment. Theor Chem Acc 133, 1458 (2014). https://doi.org/10.1007/s00214-014-1458-9

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  • DOI: https://doi.org/10.1007/s00214-014-1458-9

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