Supraspheres were prepared from a pillar[5]arene-based linear polymer (the host) and several multitopic guests. According to host-guest binding studies in nanosystems, the optical and structural properties (fluorescence capability, density, and particle size) of the nanoparticles were correlated not with the host-guest binding affinities, but with the relative fluorescence quantum yield.
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http://dx.doi.org/10.1039/c8cc04905j | DOI Listing |
Talanta
December 2024
Department of Pathology, College of Medicine, King Khalid University, Asir, 61421, Saudi Arabia; Forensic Medicine and Clinical Toxicology Department, Mansoura University, Egypt. Electronic address:
Complexing medications with cyclodextrins can enhance their solubility and stability. In this study, we investigated the host-guest complexation between Tetrahydrocurcumin (THC) and Hydroxypropyl-β-Cyclodextrin (HP-β-CD) using density functional theory (DFT) at the B3LYP-D3/TPZ level of theory in two possible orientations. To determine the reactive sites in both complexes for electrophilic and nucleophilic attacks, we calculated and interpreted the binding energy, HOMO and LUMO orbitals, global chemical reactivity descriptors, natural bond orbital (NBO) analysis, and Fukui indices.
View Article and Find Full Text PDFInorg Chem
January 2025
Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008, United States.
The supramolecular binding exclusively by H-bonds of SeO, MoO and WO ions to form nanojars of the formula [EO⊂{-Cu(μ-OH)(μ-pz)}] (; E = Se, Mo, W; = 28-34; pz = pyrazolate) was studied in solution by electrospray ionization mass spectrometry, variable temperature, paramagnetic H NMR and UV-vis spectroscopy, and in the solid state by single-crystal X-ray crystallography. These large anions allow for the observation of a record nanojar size, (E = Mo, W). Six crystal structures are described of nanojars of varying sizes with either SeO, MoO or WO entrapped ions, including the first example of a cocrystal of two different nanojars in crystallographically unique positions, and .
View Article and Find Full Text PDFElectrophoresis
December 2024
Institute of Chemistry and Chemical Technology SB RAS, Federal Research Center "Krasnoyarsk Science Center SB RAS", Krasnoyarsk, Russia.
An empirical equation relating electrophoretic mobility and ionic strength was proposed. The equation includes a number of parameters that are found using the mobilities of reference ions: two coefficients in the numerator describing the linear relationship of the multiplier in front of the square root of the ionic strength with the product of the ion mobility in the background electrolyte (BGE) without additives by the modulus of the charge number, raised to a certain power, and also the multiplier in the denominator before the square root of the ionic strength. The proposed equation was tested using the mobilities measured in BGEs with the addition of sodium chloride to adjust ionic strength and sulfated β-cyclodextrin (S-β-CD) for 11 anions with charge numbers from -1 to -4.
View Article and Find Full Text PDFJ Chem Theory Comput
December 2024
Changping Laboratory, No. 28 Life Science Park Rd., Beijing 102206, China.
Accurate modeling of host-guest systems is challenging in modern computational chemistry. It requires intermolecular interaction patterns to be correctly described and, more importantly, the dynamic behaviors of macrocyclic hosts to be accurately modeled. Pillar[]arenes as a crucial family of macrocycles play a critical role in host-guest chemistry and biomedical applications.
View Article and Find Full Text PDFJ Am Chem Soc
December 2024
Laboratório Associado para a Química Verde (LAQV), Rede de Química e Tecnologia (REQUIMTE), Departamento de Química, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica, Portugal.
The photoswitching of supramolecular host-guest complexes is the basis of numerous molecularly controlled macroscopic functions, such as sol-gel transition, photopharmacology, the active transport of ions or molecules, light-powered molecular machines, and much more. The most commonly used systems employ photoactive azobenzene guests and synthetic host molecules, which bind as the stable isomers and dissociate as the forms after exposure to UV light. We present a new, extraordinarily efficient cucurbit[7]uril (CB7)/diazocine host/guest complex with inverted stability that self-assembles under UV irradiation and dissociates in the dark.
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