• Halogen bonding. The role of the polarizability of the electron-pair donor 

      Duarte, Darío J. R.; Sosa, Gladis L.; Peruchena, Nélida M.; Alkorta, Ibon (Royal Society of Chemistry, 2016)
      The nature of F–Br X–R interactions (with X = F, Cl, Br, I and R = –H, –F) has been investigated through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms in molecules ...
    • Intermolecular perturbation in the self‑assembly of melamine 

      Petelski, Andre N.; Duarte, Darío J. R.; Pamies, S. C.; Peruchena, Nélida M.; Sosa, Gladis L. (Springer, 2016)
      A theoretical study has been conducted on a set of supramolecular complexes based on 1,3,5-triazine-2,4,6- triamine, or melamine (M), with cyanuric acid (CA), trithiocyanuric acid (TCA), and two mono-substituted ...
    • Is σ-hole an electronic exchange channel in YX⋯CO interactions? 

      Duarte, Darío J. R.; Buralli, Gabriel J.; Peruchena, Nélida M. (Elsevier Science, 2018)
      A theoretical study of linear YX⋯CO complexes (in which YX are diatomic interhalogens or hydrogen halide) has been performed to high-level quantum chemical calculations. Calculations show that at the equilibrium geometry, the ...
    • Lewis acid-base behavior of hypervalent halogen fluorides in gas phase 

      Buralli, Gabriel J.; Duarte, Darío J. R.; Sosa, Gladis L.; Peruchena, Nélida M. (Springer, 2017)
      Theoretical studies on Lewis acid-base behavior of hypervalent halogen fluorides, F3X and F5X (X = Cl, Br, I) have been instrumental in guiding this work. We have also examined whether the hole-lump concept explains the ...
    • Multicenter (FX)n/NH3 halogen bonds (X = Cl, Br and n = 1–5). QTAIM descriptors of the strength of the X…N interaction 

      Buralli, Gabriel J.; Petelski, Andre N.; Peruchena, Nélida M.; Sosa, Gladis L.; Duarte, Darío J. R. (Molecular Diversity Preservation International, 2017)
      In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH3 (X = Cl, Br and n = 1–5) is conducted. The ways in which X X lateral contacts affect the electrostatic or covalent nature of the X N ...