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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 ...

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 ...