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Nonlinear optical properties of DPO and DMPO: a theoretical and computational study

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Abstract

The gas phase properties of the Z- and E-isomers of 4-(p-N,N-dimethyl-aminophenylmethylene)-2-phenyl-5-oxazolone (DPO) and 4-(2,5-dimethoxyphenylmethylene)-2-phenyl-5-oxazolone (DMPO) are studied using traditional hybrid and long-range-corrected density functional theories (LC-DFT). Excellent agreement is found between the optimized molecular geometries and the experimental crystal structures. Our calculations predict both DPO and DMPO to have significant nonlinear optical (NLO) susceptibilities. These results are compared with data for the prototypical NLO chromophore p-nitroaniline, and the effect of the range separation parameter on LC-DFT hyperpolarizabilities is also analyzed.

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

    Gustavo E. Scuseria

  3. Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, 21589, Saudi Arabia

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

  4. Chemistry Department, Faculty of Science, Center of Excellence for Advanced Materials Research (CEAMR), King Abdulaziz University, Jeddah, 21589, Saudi Arabia

    Abdullah Mohamed Asiri

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

Correspondence to Gustavo E. Scuseria.

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Garza, A.J., Osman, O.I., Scuseria, G.E. et al. Nonlinear optical properties of DPO and DMPO: a theoretical and computational study. Theor Chem Acc 132, 1384 (2013). https://doi.org/10.1007/s00214-013-1384-2

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  • DOI: https://doi.org/10.1007/s00214-013-1384-2

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