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Simultaneous interactions of pyridine with substituted benzene ring and H–F in X-ben⊥pyr···H–F complexes: a cooperative study

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Abstract

The cooperative effects between T-shape stacking and hydrogen bond interactions in X-ben⊥pyr···H–F complexes were investigated in this work. The results indicate that the electron-withdrawing/donating substituents decrease/increase the magnitude of the binding energies compared to the unsubstituted X-ben⊥pyr···H–F (X = H) complex. The cooperative effects have been studied while using the atoms in molecules (AIM) and natural bond orbital (NBO) methods, allowing us to evaluate the interplay between T-shape stacking and hydrogen bond interactions. There are good relationships among binding energies, Hammett constants, geometrical parameters, and the results of AIM and NBO analysis in X-ben⊥pyr···H–F complexes.

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Authors and Affiliations

  1. Department of Chemistry, Sanandaj Branch, Islamic Azad University, Sanandaj, Iran

    Ali Reza Gholipour, Hassan Saydi & Razieh Sadat Neyband

  2. Department of Chemistry, Payame Noor University (P.N.U.), 19395-4697, Tehran, Islamic Republic of Iran

    Marzeih Sadat Neiband

Authors
  1. Ali Reza Gholipour
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  2. Hassan Saydi
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  3. Marzeih Sadat Neiband
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  4. Razieh Sadat Neyband
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Correspondence to Ali Reza Gholipour or Razieh Sadat Neyband.

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Gholipour, A.R., Saydi, H., Neiband, M.S. et al. Simultaneous interactions of pyridine with substituted benzene ring and H–F in X-ben⊥pyr···H–F complexes: a cooperative study. Struct Chem 23, 367–373 (2012). https://doi.org/10.1007/s11224-011-9882-0

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  • DOI: https://doi.org/10.1007/s11224-011-9882-0

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