The investigation of the self-assemblies of pyrogallol [4] arenes with large metal ions

[EMBARGOED UNTIL 12/1/2023] Supramolecular chemistry involves the study of the non-covalent interactions between molecules. Host molecules such as C-pyrogallol[4]arenes form complexes via these supramolecular interactions. Pyrogallol[4]arenes are known to interact with metal ions forming layered structures or metal-organic nanocapsules. Although interactions of these ligands with metal ions are widely known, their interactions with large metal ions are less explored. The current doctoral dissertation focuses on the interactions of pyrogallol[4]arene ligands with large metal ions. Interaction of C-ethylpyrogallol[4]arene with calcium ions led to the formation of two unprecedented dodecameric nanocapsules in the solid state with a large internal volume. Interaction of C-propylpyrogallol[4]arenes with barium ions led to the formation of 2D honeycomb-like networks from a dimeric nanocapsule of unusual M8L6 geometry. Additionally, upon introducing a defect in the form of a C-pentylpyrogallol[3]resorcin[1]arene, the assembly and nanocapsule had the ability to withstand a defect and maintain the structure. Furthermore, interactions of C-propylpyrogallol[4]arene with strontium ions led to the formation of a metal-organic nanotoroid with Sr10L8 geometry. To further explore the interaction of C- methylpyrogallol[4]arene with lanthanide ions such as praseodymium led to the formation of a 1D and 3D coordination networks of dimeric nanocapsules, and factors influencing the formation of these hierarchical self-assemblies are delineated. Besides, interaction of C-methyl and C-ethylpyrogallol[4]arene with cesium ions led to the formation of 2D coordination networks involving two supramolecular interactions. These studies have increased our understanding of the interaction of pyrogallol[4]arene with large metal ions and will further assist in creating functional materials and investigate applications, including pharmaceuticals.Includes bibliographical references

Scientific visualization

ArtículosEn este artículo se da una visión general de la visualización científica. Se revisa la historia de la visualización en el mundo y en particular en México. Se describe como una imagen presenta mucho más información que una larga lista de números. De igual manera se resalta el valor de las animaciones y sobre todo, de las visualizaciones interactivas en el análisis de información. Además, se dan algunos consejos para realizar buenas visualizaciones y no utilizar esta herramienta solo para generar imágenes artísticas, sino también para pensar. Se presentan, algunos ejemplos típicos donde la visualización es útil.In this paper a general vision of scientific visualization is given. The visualization around the world and in Mexico is reviewed from an historical point of view. Also, is explained how an image is more useful than a vast list of numbers. In the same way, we enhance the value of animations an interactivity inside visualizations. Besides, advises for making good visualizations are given, and the way to use scientific visualization as a tool for thinking, not only to produce beauty images. Some examples where visualization is useful are presente

4‑Aminosalicylic Acid Adducts

4-Aminosalicylic acid (<i>p</i>-aminosalicylic acid, PAS), an antituberculosis drug, is a model active pharmaceutical ingredient to study salt and cocrystal formation in a multiple hydrogen-bonding functionality molecule with carboxylic acid, amine, and phenol groups. A cytosine salt CYT⁺–PAS^–, salt cocrystal hydrate CYT⁺–PAS^––CYT–H₂O, and nicotinamide cocrystal hydrate PAS–NAM–H₂O, are described in this article. Furthermore, X-ray crystal structures of PAS sodium dihydrate, sulfate, and mesylate salts and dehydration/rehydration behavior of the sodium salt by powder X-ray diffraction are discussed

4‑Aminosalicylic Acid Adducts

4-Aminosalicylic acid (<i>p</i>-aminosalicylic acid, PAS), an antituberculosis drug, is a model active pharmaceutical ingredient to study salt and cocrystal formation in a multiple hydrogen-bonding functionality molecule with carboxylic acid, amine, and phenol groups. A cytosine salt CYT⁺–PAS^–, salt cocrystal hydrate CYT⁺–PAS^––CYT–H₂O, and nicotinamide cocrystal hydrate PAS–NAM–H₂O, are described in this article. Furthermore, X-ray crystal structures of PAS sodium dihydrate, sulfate, and mesylate salts and dehydration/rehydration behavior of the sodium salt by powder X-ray diffraction are discussed

Formation of water channels in the crystalline hydrates of macrocyclic compounds [dataset]

Dataset related to research presented in: Patil, R. S.; Zhang, C.; Sikligar, K.; Baker, G. A.; Atwood, J. L. "Formation of water channels in the crystalline hydrates of macrocyclic compounds." Chem. Eur. J. 2018, 24, 3299-3304. DOI: 10.1002/chem.201705609.RSP and matrix zip files contain .sfrm files that have both the photographic data and metadata desicribing the instrument, readable with scientific software. The work zip file subfolder contains a .p4p file generated after data reduction.Abstract from published article: Crystalline hydrates of macrocyclic compounds such as pyroagllol[4]arenes (PgCs) and resorcin[4]arenes (RsCs) are rare owing to their lower water solubility. Functionalization of these macrocyclic compounds is an affordable way to enhance water solubility. However, functionalization also encounters the formation of multiple conformers and subsequent difficulty in purification of the product. Herein, four novel crystalline hydrates of functionalized PgCs and RsCs were synthesized. Formation of water channels and the effects of intermolecular interactions on the physical properties of these novel hydrates are discussed.RSP07242017-01 (370 .sfrm files) -- matrix-01 (12 .sfrm files) -- RSP07242017-02 (370 .sfrm files) -- matrix-02 (12 .sfrm) -- RSP07242017-03 (370 .sfrm files) -- RSP07242017-xa (3 .sfrm files) -- matrix-xa (2 .sfrm files) -- work (40 files of various types) + history folder (1 file)

4‑Aminosalicylic Acid Adducts

4-Aminosalicylic acid (<i>p</i>-aminosalicylic acid, PAS), an antituberculosis drug, is a model active pharmaceutical ingredient to study salt and cocrystal formation in a multiple hydrogen-bonding functionality molecule with carboxylic acid, amine, and phenol groups. A cytosine salt CYT⁺–PAS^–, salt cocrystal hydrate CYT⁺–PAS^––CYT–H₂O, and nicotinamide cocrystal hydrate PAS–NAM–H₂O, are described in this article. Furthermore, X-ray crystal structures of PAS sodium dihydrate, sulfate, and mesylate salts and dehydration/rehydration behavior of the sodium salt by powder X-ray diffraction are discussed

4‑Aminosalicylic Acid Adducts

4-Aminosalicylic acid (<i>p</i>-aminosalicylic acid, PAS), an antituberculosis drug, is a model active pharmaceutical ingredient to study salt and cocrystal formation in a multiple hydrogen-bonding functionality molecule with carboxylic acid, amine, and phenol groups. A cytosine salt CYT⁺–PAS^–, salt cocrystal hydrate CYT⁺–PAS^––CYT–H₂O, and nicotinamide cocrystal hydrate PAS–NAM–H₂O, are described in this article. Furthermore, X-ray crystal structures of PAS sodium dihydrate, sulfate, and mesylate salts and dehydration/rehydration behavior of the sodium salt by powder X-ray diffraction are discussed

4‑Aminosalicylic Acid Adducts

4-Aminosalicylic acid (<i>p</i>-aminosalicylic acid, PAS), an antituberculosis drug, is a model active pharmaceutical ingredient to study salt and cocrystal formation in a multiple hydrogen-bonding functionality molecule with carboxylic acid, amine, and phenol groups. A cytosine salt CYT⁺–PAS^–, salt cocrystal hydrate CYT⁺–PAS^––CYT–H₂O, and nicotinamide cocrystal hydrate PAS–NAM–H₂O, are described in this article. Furthermore, X-ray crystal structures of PAS sodium dihydrate, sulfate, and mesylate salts and dehydration/rehydration behavior of the sodium salt by powder X-ray diffraction are discussed

4‑Aminosalicylic Acid Adducts

4-Aminosalicylic acid (<i>p</i>-aminosalicylic acid, PAS), an antituberculosis drug, is a model active pharmaceutical ingredient to study salt and cocrystal formation in a multiple hydrogen-bonding functionality molecule with carboxylic acid, amine, and phenol groups. A cytosine salt CYT⁺–PAS^–, salt cocrystal hydrate CYT⁺–PAS^––CYT–H₂O, and nicotinamide cocrystal hydrate PAS–NAM–H₂O, are described in this article. Furthermore, X-ray crystal structures of PAS sodium dihydrate, sulfate, and mesylate salts and dehydration/rehydration behavior of the sodium salt by powder X-ray diffraction are discussed