Search results for "interhalogen"
showing 4 items of 4 documents
Short X···N Halogen Bonds With Hexamethylenetetraamine as the Acceptor
2021
Hexamethylenetetramine (HMTA) and N-haloimides form two types of short (imide)X···N and X–X···N (X = Br, I) halogen bonds. Nucleophilic substitution or ligand-exchange reaction on the peripheral X of X–X···N with the chloride of N-chlorosuccinimide lead to Cl–X···N halogen-bonded complexes. The 1:1 complexation of HMTA and ICl manifests the shortest I···N halogen bond [2.272(5) Å] yet reported for an HMTA acceptor. Two halogen-bonded organic frameworks are prepared using 1:4 molar ratio of HMTA and N-bromosuccinimide, each with a distinct channel shape, one possessing oval and the other square grid. The variations in channel shapes are due to tridentate and tetradentate (imide)Br···N coordi…
Modification of the supramolecular structure of [(thione)IY] (Y = Cl, Br) systems by cooperation of strong halogen bonds and hydrogen bonds
2015
Four interhalogen complexes of heterocyclic thione ligands N-methylbenzothiazole-2-thione (mbtt) and 2(3)H-benzothiazole-thione (btt) with strong and tunable S⋯I halogen bonds were synthesized and characterized by X-ray single crystal diffraction. The study of the strength and nature of the interactions was supported by computational analysis using the Quantum Theory of Atoms in Molecules (QTAIM). Halogen bond and hydrogen bond directed self-assemblies of thione compounds were efficiently modified by the changes in the halogen bond donor and acceptor structures. In structures [(mbtt)ICl] (1) and [(mbtt)IBr] (2) the interplay of halogen bonds and hydrogen bonds between the thione hydrogens a…
Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere
2016
The electronic states of atmospheric relevant molecules IBr and HgBr are reported, within the UV-Vis spectrum range (170nm≤λphoton≤600 nm) by means of the complete-active-space self-consistent field/multi-state complete-active-space second-order perturbation theory/spin-orbit restricted-active-space state-interaction (CASSCF/MS-CASPT2/SO-RASSI) quantum-chemical approach and atomic-natural-orbital relativistic-correlation-consistent (ANO-RCC) basis sets. Several analyses of the methodology were carried out in order to reach converged results and therefore to establish a highly accurate level of theory. Good agreement is found with the experimental data with errors not higher than around 0.1 …
Reactivity of 4-Aminopyridine with Halogens and Interhalogens : Weak Interactions Supported Networks of 4-Aminopyridine and 4-Aminopyridinium
2019
The reaction of 4-aminopyridine (4-AP) with ICl in a 1:1 molar ratio in CH2Cl2 produced the expected charge-transfer complex [4-NH2-1λ4-C5H4N-1-ICl] (1·ICl) and the ionic species [(4-NH2-1λ4-C5H4N)2-1μ-I+][Cl–] (2·Cl–) in a 2:1 relation, as indicated by 1H NMR spectroscopy in solution. In contrast, only the ionic compound [(4-NH2-1λ4-C5H4N)2-1μ-I+][IBr2–] (2·IBr2–) was observed in the analogous reaction with IBr. The reaction between 4-AP and I2 in a 1:1 molar ratio also afforded two components, one of which was identified as the congeneric cation in [(4-NH2-1λ4-C5H4N)2-1μ-I+][I7–] (2·I7–) that contains a polyiodide anion as a result of transformation in a 1:2 molar ratio between the starti…