Listar por tema "Halogen bond"
Mostrando ítems 1-5 de 5
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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 ... -
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 ... -
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 ... -
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 ... -
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 ...