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Molecular structure and vibrational and chemical shift assignments of 5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione by DFT and ab initio HF calculations

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Abstract

The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1H and 13C chemical shift values and several thermodynamic parameters of 5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (DFT/B3LYP) with 6–31G(d), 6–31 + G(d,p) and LANL2DZ basis sets. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed. Also, calculated 1H chemical shift values compared with the experimental ones. The data of the title compound display significant molecular structure and IR, NMR analysis provide the basis for future design of efficient materials having the of 1,2,4-triazole core.

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Acknowledgements

We would like to thank Sakarya University for financial support (P.N: 2007∙02∙02∙001- BAP)

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Authors and Affiliations

  1. Department of Physics, Faculty of Art and Science, Ondokuz Mayıs University, 55139, Samsun, Turkey

    Muharrem Dinçer

  2. Department of Physics, Faculty of Art and Science, Sakarya University, 54140, Adapazarı, Turkey

    Davut Avcı & Yusuf Atalay

  3. Department of Chemistry, Faculty of Art and Science, Fırat University, 23119, Elazığ, Turkey

    Mehmet Şekerci

Authors
  1. Muharrem Dinçer
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  2. Davut Avcı
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  3. Mehmet Şekerci
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  4. Yusuf Atalay
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Correspondence to Yusuf Atalay.

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Dinçer, M., Avcı, D., Şekerci, M. et al. Molecular structure and vibrational and chemical shift assignments of 5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione by DFT and ab initio HF calculations. J Mol Model 14, 823–832 (2008). https://doi.org/10.1007/s00894-008-0324-x

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  • DOI: https://doi.org/10.1007/s00894-008-0324-x

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