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      https://www.ias.ac.in/article/fulltext/jcsc/128/12/1905-1912

    • Keywords

       

      Cooperativity; Pnicogen-hydride bond; halogen bond; Ab initiostudy.

    • Abstract

       

      Ab initio MP2/6-311++G(d,p) level calculations have been carried out to investigate the interplay between the halogen and pnicogen-hydride bonds in NCX...OPH₃...HMgY complexes (X = F, Cl, Br; Y = F, Cl, Br, H). The results indicated that the cooperative effects are obvious in the target complexes. These effects were considered in detail in terms of electrostatic potential, energetic, geometric, charge-transfer and electron density properties of the complexes. The values of cooperative energy (Ecoop) were ranging from −0.41 to −0.60 kJ/mol, −1.02 to −1.57 kJ/mol and −1.50 to −2.28 kJ/mol for X = F, Cl and Br, respectively. Based on many-body analysis, two and three-body terms of interaction energies have a positive contribution to the total interaction energy. It was found that the amount of charge transfer in the triads is higher than that in the corresponding dyads. AIM analyses showed that the halogen and pnicogen-hydride bonds in the triads are amplified with respect to the dyads

    • Author Affiliations

       

      ELAHE PARVINI1 MORTEZA VATANPARAST1 ESMAIL VESSALLY2 ALI BAHADORI3

      1. Young Researchers and Elite Club, Tabriz Branch, Islamic Azad University, Tabriz, Iran
      2. Department of Chemistry, Payame Noor University, Tehran, Iran
      3. Department of Chemistry, University of Applied Science and Technology, Tehran, Iran
    • Dates

       
  • Journal of Chemical Sciences | News

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