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Academic literature on the topic 'Host-Guest moleculars'

Author: Grafiati
Published: 18 May 2024

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Journal articles on the topic "Host-Guest moleculars"

1

Malinska, Maura. "Insights into molecular recognition from the crystal structures of p-tert-butylcalix[6]arene complexed with different solvents." IUCrJ 9, no. 1 (2021): 55–64. http://dx.doi.org/10.1107/s2052252521010678.

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Calixarenes are host molecules that can form complexes with one or more guest molecules, and molecular recognition in calixarenes can be affected by many factors. With a view to establishing molecular recognition rules, the host p-tert-butylcalix[6]arene (TBC6) was crystallized with different guest molecules (cyclohexane, anisole, heptane, toluene, benzene, methyl acetate, ethyl acetate, dichloromethane, tetrahydrofuran and pyridine) and the obtained structures were characterized by X-ray diffraction. With most solvents, 1:1 and/or 1:3 host–guest complexes were formed, although other stoichiometries were also observed with small guest molecules, and crystallization from ethyl acetate produced the unsolvated form. The calculated fill percentage of the TBC6 cavity was ∼55% for apolar guests and significantly lower for polar solvents, indicating that polar molecules can bind to apolar cavities with significantly lower packing coefficients. The most stable crystals were formed by 1:1 host–guest inclusion complexes. The ratio between the apolar surface area and the volume was used to predict the formation of inclusion versus exclusion complexes, with inclusion complexes observed at ratios <40. These findings allow the binding of potential guest molecules to be predicted and a suitable crystal packing for the designed properties to be obtained.
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2

Chen, Kaifei, Seyed Hesam Mousavi, Ranjeet Singh, Randall Q. Snurr, Gang Li, and Paul A. Webley. "Gating effect for gas adsorption in microporous materials—mechanisms and applications." Chemical Society Reviews 51, no. 3 (2022): 1139–66. http://dx.doi.org/10.1039/d1cs00822f.

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External stimuli or host–guest interactions induce structural changes, producing a gating effect in which an adsorbent suddenly becomes accessible to guest molecules. This effect greatly facilitates gas separation, storage, and molecular detection.
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3

Lebedinskiy, Konstantin, Ivan Barvík, Zdeněk Tošner, Ivana Císařová, Jindřich Jindřich, and Radim Hrdina. "Spatial arrangements of cyclodextrin host–guest complexes in solution studied by 13C NMR and molecular modelling." Beilstein Journal of Organic Chemistry 20 (February 20, 2024): 331–35. http://dx.doi.org/10.3762/bjoc.20.33.

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13C NMR spectroscopic analyses of Cs symmetric guest molecules in the cyclodextrin host cavity, combined with molecular modelling and solid-state X-ray analysis, provides a detailed description of the spatial arrangement of cyclodextrin host–guest complexes in solution. The chiral cavity of the cyclodextrin molecule creates an anisotropic environment for the guest molecule resulting in a splitting of its prochiral carbon signals in 13C NMR spectra. This signal split can be correlated to the distance of the guest atoms from the wall of the host cavity and to the spatial separation of binding sites preferred by pairs of prochiral carbon atoms. These measurements complement traditional solid-state analyses, which rely on the crystallization of host–guest complexes and their crystallographic analysis.
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4

Elemans, Johannes A. A. W., Roeland J. M. Nolte, and Alan E. Rowan. "Hierarchical self-assembly of a host-guest porphyrin array." Journal of Porphyrins and Phthalocyanines 07, no. 04 (2003): 249–54. http://dx.doi.org/10.1142/s1088424603000331.

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The construction of a porphyrin array by a stepwise, hierarchical self-assembly process is described. Four molecular clip host molecules are complexed, in a solid state self-assembly process, to one porphyrin guest molecule. When dissolved in chloroform, the 4:1 host-guest complexes spontaneously self-assemble into an array in which the porphyrins are organized in a cofacial stack. The ensemble is stabilized by a combination of π-π interactions between the porphyrins and between the aromatic surfaces of the host molecules.
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5

Liang, Guodong, Jacky W. Y. Lam, Wei Qin, Jie Li, Ni Xie, and Ben Zhong Tang. "Molecular luminogens based on restriction of intramolecular motions through host–guest inclusion for cell imaging." Chem. Commun. 50, no. 14 (2014): 1725–27. http://dx.doi.org/10.1039/c3cc48625g.

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6

Suzuki, Akira, Yuya Miyake, Ryoga Shibata, and Kazuyuki Takai. "Spin and charge interactions between nanographene host and ferrocene." Beilstein Journal of Organic Chemistry 20 (May 2, 2024): 1011–19. http://dx.doi.org/10.3762/bjoc.20.89.

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Ferrocene (FeCp2) was introduced as a non-magnetic guest molecule to activated carbon fibers (ACFs) as a nanographene-based host having localized spins originating from zigzag edges of graphene. The introduction of the guest molecule was confirmed by FTIR for ACFs-FeCp2 introduced at 55 (150) °C (FeCp2-ACFs-55(150)). The appearance of satellite Fe2p peaks and the increase in shake-up peak intensity of the C1s in the XPS spectrum proved the emergence of charge-transfer host–guest interaction in FeCp2-ACFs-150, supported by the red-shift of the G-band in the Raman spectrum. The six-times enhancement in the spin concentration in FeCp2-ACFs-150 compared with ACFs indicates the spin magnetism of the non-magnetic guest FeCp2+ molecule induced by a charge-transfer host–guest interaction in the nanographene host. The larger ESR linewidth than that expected from the dipolar interaction estimated by the localized spin concentration suggests the exchange interaction between the nanographene and FeCp2 spins. The narrowing of the ESR linewidth of FeCp2-ACFs-55 upon higher excitation microwave power suggests the inhomogeneity of the environment for FeCp2+ molecules in the nanographene host. The observed induction of spin magnetism by the interfacial interactions between the nanographene host and the guest molecules will be a promising strategy for developing a new class of molecular magnets.
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7

Sun, Zhaoxi, Qiaole He, Zhihao Gong, Payam Kalhor, Zhe Huai, and Zhirong Liu. "A General Picture of Cucurbit[8]uril Host–Guest Binding: Recalibrating Bonded Interactions." Molecules 28, no. 7 (2023): 3124. http://dx.doi.org/10.3390/molecules28073124.

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Atomic-level understanding of the dynamic feature of host–guest interactions remains a central challenge in supramolecular chemistry. The remarkable guest binding behavior of the Cucurbiturils family of supramolecular containers makes them promising drug carriers. Among Cucurbit[n]urils, Cucurbit[8]uril (CB8) has an intermediate portal size and cavity volume. It can exploit almost all host–guest recognition motifs formed by this host family. In our previous work, an extensive computational investigation of the binding of seven commonly abused and structurally diverse drugs to the CB8 host was performed, and a general dynamic binding picture of CB8-guest interactions was obtained. Further, two widely used fixed-charge models for drug-like molecules were investigated and compared in great detail, aiming at providing guidelines in choosing an appropriate charge scheme in host-guest modelling. Iterative refitting of atomic charges leads to improved binding thermodynamics and the best root-mean-squared deviation from the experimental reference is 2.6 kcal/mol. In this work, we focus on a thorough evaluation of the remaining parts of classical force fields, i.e., the bonded interactions. The widely used general Amber force fields are assessed and refitted with generalized force-matching to improve the intra-molecular conformational preference, and thus the description of inter-molecular host–guest interactions. The interaction pattern and binding thermodynamics show a significant dependence on the modelling parameters. The refitted system-specific parameter set improves the consistency of the modelling results and the experimental reference significantly. Finally, combining the previous charge-scheme comparison and the current force-field refitting, we provide general guidelines for the theoretical modelling of host–guest binding.
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8

Yoshida, Hiroaki, Ken Kikuta, and Toshiyuki Kida. "Fabrication of supramolecular cyclodextrin–fullerene nonwovens by electrospinning." Beilstein Journal of Organic Chemistry 15 (January 9, 2019): 89–95. http://dx.doi.org/10.3762/bjoc.15.10.

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Direct electrospinning of small molecules has great potential to fabricate a new class of fiber materials because this approach realizes the creation of various functional materials through the numerous molecular combinations. In this paper, we demonstrate a proof-of-concept to fabricate supramolecular fiber materials composed of cyclodextrin (CD)–fullerene inclusion complexes by electrospinning. Similar to the molecular state of fullerenes in solution, the resulting fibers include molecularly-dispersed fullerenes. We believe such a concept could be expanded to diverse host–guest complexes, opening up supramolecular solid materials science and engineering.
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9

Archana Sumohan Pillai, Sivaraj Ramasamy, Varnitha Manikandan, Aleyamma Alexander та Israel V.M.V. Enoch. "Anticancer Activity of the Host-Guest Complex of Camptothecin with β-Cyclodextrin-Folate Conjugate. Encapsulation and Efficacy". International Journal of Research in Pharmaceutical Sciences 11, SPL4 (2020): 1286–91. http://dx.doi.org/10.26452/ijrps.v11ispl4.4294.

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Cyclodextrins are cyclic oligosachcharides that act as molecular hosts and accommodate drug molecules forming host: guest complexes. They aid in the sustained release of the encapsulated drugs through diffusion in solution and protect their unstable forms. In this paper, we report the synthesis of a β-cyclodextrin-folate by a simple coupling reaction. The compound is characterized using IR, NMR, and mass spectroscopic techniques. The amide carbonyl band is observed at 1680 cm-1. The mass spectrum shows the molecular ion peak of the β-cycloxetrin-folate conjugate at an m/z value of 1615.35. An inclusion complex of the anticancer drug, camptothecin, with the β-cycloxetrin-folate is formed on the stepwise addition of the β-cycloxetrin-folate to the guest molecule. The complex formation is studied using UV-visible and fluorescence spectroscopy. The formation of host: guest complexes is known to enable the sustained release of the encapsulated drug molecule. Herein, we examined the in vitro anticancer activity of the host: guest complex against cervical cancer (HeLa) cells. The host: guest complex formation results in enhanced efficacy of the drug. Dose-dependent cytotoxicity is observed for the β-cyclodextrin-folate: camptothecin complex. The cytotoxicity is more for the complex than for the free drug in solution.
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10

Wen, Huimin, Wengang Li, Jiewei Chen, et al. "Complex formation dynamics in a single-molecule electronic device." Science Advances 2, no. 11 (2016): e1601113. http://dx.doi.org/10.1126/sciadv.1601113.

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Single-molecule electronic devices offer unique opportunities to investigate the properties of individual molecules that are not accessible in conventional ensemble experiments. However, these investigations remain challenging because they require (i) highly precise device fabrication to incorporate single molecules and (ii) sufficient time resolution to be able to make fast molecular dynamic measurements. We demonstrate a graphene-molecule single-molecule junction that is capable of probing the thermodynamic and kinetic parameters of a host-guest complex. By covalently integrating a conjugated molecular wire with a pendent crown ether into graphene point contacts, we can transduce the physical [2]pseudorotaxane (de)formation processes between the electron-rich crown ether and a dicationic guest into real-time electrical signals. The conductance of the single-molecule junction reveals two-level fluctuations that are highly dependent on temperature and solvent environments, affording a nondestructive means of quantitatively determining the binding and rate constants, as well as the activation energies, for host-guest complexes. The thermodynamic processes reveal the host-guest binding to be enthalpy-driven and are consistent with conventional 1H nuclear magnetic resonance titration experiments. This electronic device opens up a new route to developing single-molecule dynamics investigations with microsecond resolution for a broad range of chemical and biochemical applications.
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