• Understanding the effect of substitution on the formation of S. . .F chalcogen bond

    • Fulltext


        Click here to view fulltext PDF

      Permanent link:

    • Keywords


      Non-covalent interactions; chalcogen bonds; binding energies; energy decomposition; topology; NBO.

    • Abstract


      In this study, we have investigated the effect of substitution on the formation of S. . .F non-covalent interactions in XHS. . .FCH₃ complexes (X= −H, −F, −Cl, −OH, −OCH₃, −NH₂, −NHCH₃, −NO₂, −CN) at MP2/aug-cc-pVDZ level of theory. The formation of S. . .F chalcogen bonds was observed in all the cases, except for X = −H. The binding energy of the S. . .F non-covalent interactions is strongly dependent on the nature of the substituent groups. The energy decomposition analysis revealed that electrostatic and exchangeenergy component are the dominant contributors towards the stability of these interactions. The topological analysis established the presence of the S. . .F chalcogen bond due to the presence of a bond critical point exclusively between sulphur and fluorine atoms representing a closed-shell interaction. The natural bondorbital analysis shows that the stability of the interaction comes from a charge transfer from F(lp) to σ* (S-X) orbital transition.

    • Author Affiliations

    • Dates

    • Supplementary Material

  • Journal of Chemical Sciences | News

© 2023-2024 Indian Academy of Sciences, Bengaluru.