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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
(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 ...
Intermolecular perturbation in the self‑assembly of melamine
(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 ...
Halogen bonding. The role of the polarizability of the electron-pair donor
(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 ...
Lewis acid-base behavior of hypervalent halogen fluorides in gas phase
(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 ...
Is σ-hole an electronic exchange channel in YX⋯CO interactions?
(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 ...