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First-principles quantum chemistry characterisation of halogen bonds on biological systems
(2015)
Halogen bonding (XB) is a highly-directional non-covalent interaction
that have been increasingly exploited in the fields of
structural biology and drug design. Due to its quantum nature,
the majority of the available XB ...
In vitro lingual bracket evaluation of indirect bonding with plasma arc, LED and halogen light
(2010-02-01)
Authors - Magno AFF, Martins RP, Vaz LG, Martins LP Objectives - Evaluate the shear bond strength (SBS) and the adhesive remnant index (ARI) of indirect bonded lingual brackets using xenon plasma arc light, light-emitting ...
In vitro lingual bracket evaluation of indirect bonding with plasma arc, LED and halogen light
(2010-02-01)
Authors - Magno AFF, Martins RP, Vaz LG, Martins LP Objectives - Evaluate the shear bond strength (SBS) and the adhesive remnant index (ARI) of indirect bonded lingual brackets using xenon plasma arc light, light-emitting ...
Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene
(International Union of Crystallography, 2017-09)
After reporting the structure of a new polymorph of 1,3,5-Trifluoro-2,4,6-Triiodobenzene (denoted BzF3I3), C6F3I3, (I), which crystallized in the space group P21/c, we perform a comparative analysis with the already reported ...
Halogen...halogen contacts for the stabilization of a new polymorph of 9,10-dichloroanthracene
(Elsevier BVAmsterdam, 2014-02)
A new polymorph of 9,10-dichloroanthracene (9,10-DCA) namely as 'gama' form, was obtained. The crystal structure of the 'gama' polymorphic system showed an orthorhombic P212121 space group with a = 3.8957(2) Å, b = 15.9383(5) ...
Halogen bonding in biological context: a computational study of D2 dopamine receptor
(John Wiley & Sons Ltd, 2016-11)
In this work, Halogen Bond (X-bond) interactions formed by halogenated ligands (LX) at the Dopamine Receptor D2 (DRD2) binding pocket were studied by Molecular Dynamics (MD) and charge density analysis. The X-bonds were ...
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, 2017-11)
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 ...
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 ...
Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?
(Springer, 2013-05)
In this work, halogen bonding (XB) and hydrogen bonding (HB) complexes were studied with the aim of analyzing the variation of the total electronic energy density H(rb) with the interaction strengthening. The calculations ...