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Complete 1H and 13C NMR signal assignments and chemical shift calculations of four 1,2,4-oxadiazole-based light-emitting liquid crystals

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Abstract

In this article, we describe the complete 1H and 13C NMR signal assignments of four 1,2,4-oxadiazoles possessing light-emitting liquid crystal properties. These results were obtained by using one- and two-dimensional NMR techniques as well as GIAO (PCM) calculations at B3LYP/6-311++G(d,p) level for compounds 1 and 2a–d. The computed values are in good agreement with the ones obtained experimentally. In addition, some previously unexplained thermotropic features of compounds 2a–d could be clarified with the help of the geometry optimization calculations carried out by us.

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Acknowledgments

The authors are grateful to the Brazilian National Research Council (CNPq) for financial support. We also thank Dr. R. Longo for helpful discussions. One of the authors, R.A.W.N.F., is thankful to the CNPq for a M.S. fellowship.

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Authors and Affiliations

  1. Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, Recife, PE, 50.740-540, Brazil

    Ricardo O. Silva, Ricardo A. W. Neves Filho, Rodrigo Azevedo & Rajendra M. Srivastava

  2. Departamento de Química, Universidade Federal de Santa Catarina, Florianopolis, SC, Brazil

    Ricardo A. W. Neves Filho & Hugo Gallardo

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  1. Ricardo O. Silva
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  2. Ricardo A. W. Neves Filho
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  3. Rodrigo Azevedo
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  4. Rajendra M. Srivastava
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  5. Hugo Gallardo
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Correspondence to Rajendra M. Srivastava.

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Silva, R.O., Neves Filho, R.A.W., Azevedo, R. et al. Complete 1H and 13C NMR signal assignments and chemical shift calculations of four 1,2,4-oxadiazole-based light-emitting liquid crystals. Struct Chem 21, 485–494 (2010). https://doi.org/10.1007/s11224-009-9576-z

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  • DOI: https://doi.org/10.1007/s11224-009-9576-z

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