Listar Artículos de revista por autor "Alkorta, Ibon"

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    • Double hole lump interaction between halogen atoms 

      Duarte, Darío J. R.; Peruchena, Nélida María; Alkorta, Ibon (American Chemical Society, 2015-03-31)
      In this paper a theoretical study has been carried out to investigate the nature of the unusual halogen− halogen contacts in the complexes R−X···X−R (with R = −H, −Cl, −F and X = Cl, Br, I). AIM, NBO, and MEP analyses have ...

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

      Duarte, Darío J. R.; Sosa, Gladis Laura; Peruchena, Nélida María; 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 ...

    • Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers 

      Buralli, Gabriel Jesús; Duarte, Darío J. R.; Peruchena, Nélida María; Alkorta, Ibon (Wiley VCH Verlag, 2017)
      High-level quantum chemical calculations are performed to investigate C=Se···Se=C interactions. Bounded structures are found with binding energies between @4 and @7 kJmol@1. An energy decomposition analysis shows that ...