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Journal articles on the topic 'Host-Guest moleculars'

Author: Grafiati

Published: 18 May 2024

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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 stoichiom

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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 si

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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 enhance

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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

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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, op

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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

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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 conjugate

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11

Marjo, CE, R. Bishop, DC Craig, and ML Scudder. "A Tetrachloro Guest in a Molecular Box." Australian Journal of Chemistry 49, no. 3 (1996): 337. http://dx.doi.org/10.1071/ch9960337.

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The new lattice inclusion host exo-7,exo-15-dibromo-6,7,14,15-tetrahydro-6,14-methanocycloocta[1,2-b:5,6-b'] diquinoxaline (6) has been synthesized in three steps from bicyclo [3.3.1]nonane-2,6-dione and benzofurazan oxide. It preferentially forms crystalline inclusion compounds with small polyhaloalkane guest molecules, and the crystal structure of the 1,1,2,2-tetrachloroethane compound [(C21H14N4Br2)2.C2H2Cl4, Pbcn , a 11.663(2), b 13.195(3), c 27.444(5) Ǻ, Z 4, R 0.041] is described. The key characteristic of this compound is a series of molecular boxes in which the guest molecules reside.

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12

Serillon, Dylan, Carles Bo, and Xavier Barril. "Testing automatic methods to predict free binding energy of host–guest complexes in SAMPL7 challenge." Journal of Computer-Aided Molecular Design 35, no. 2 (2021): 209–22. http://dx.doi.org/10.1007/s10822-020-00370-6.

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AbstractThe design of new host–guest complexes represents a fundamental challenge in supramolecular chemistry. At the same time, it opens new opportunities in material sciences or biotechnological applications. A computational tool capable of automatically predicting the binding free energy of any host–guest complex would be a great aid in the design of new host systems, or to identify new guest molecules for a given host. We aim to build such a platform and have used the SAMPL7 challenge to test several methods and design a specific computational pipeline. Predictions will be based on machine

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13

Ward, M. D., and A. M. Pivovar. "Organic host–guest molecular assemblies." Current Opinion in Solid State and Materials Science 4, no. 6 (1999): 581–86. http://dx.doi.org/10.1016/s1359-0286(00)00013-9.

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14

Ono, Toshikazu, and Yoshio Hisaeda. "Vapochromism of Organic Crystals Based on Macrocyclic Compounds and Inclusion Complexes." Symmetry 12, no. 11 (2020): 1903. http://dx.doi.org/10.3390/sym12111903.

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Vapochromic materials, which change color and luminescence when exposed to specific vapors and gases, have attracted considerable attention in recent years owing to their potential applications in a wide range of fields such as chemical sensors and environmental monitors. Although the mechanism of vapochromism is still unclear, several studies have elucidated it from the viewpoint of crystal engineering. In this mini-review, we investigate recent advances in the vapochromism of organic crystals. Among them, macrocyclic molecules and inclusion complexes, which have apparent host–guest interacti

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15

Chan, Alan Kwun-Wa, Wai Han Lam, Yuya Tanaka, Keith Man-Chung Wong, and Vivian Wing-Wah Yam. "Multiaddressable molecular rectangles with reversible host–guest interactions: Modulation of pH-controlled guest release and capture." Proceedings of the National Academy of Sciences 112, no. 3 (2015): 690–95. http://dx.doi.org/10.1073/pnas.1423709112.

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A series of multiaddressable platinum(II) molecular rectangles with different rigidities and cavity sizes has been synthesized by endcapping the U-shaped diplatinum(II) terpyridine moiety with various bis-alkynyl ligands. The studies of the host–guest association with various square planar platinum(II), palladium(II), and gold(III) complexes and the related low-dimensional gold(I) complexes, most of which are potential anticancer therapeutics, have been performed. Excellent guest confinement and selectivity of the rectangular architecture have been shown. Introduction of pH-responsive function

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16

Itoh, H., B. Chazallon, H. Schober, K. Kawamura, and W. F. Kuhs. "Inelastic neutron scattering and molecular dynamics studies on low-frequency modes of clathrate hydrates." Canadian Journal of Physics 81, no. 1-2 (2003): 493–501. http://dx.doi.org/10.1139/p03-034.

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Low-frequency modes of gas hydrates with Xe, Ar, O2, and N2 atoms/molecules have been studied by inelastic neutron-scattering and molecular dynamics simulations. Type I and type II clathrate hydrates show some small but significant differences of the low-frequency host contribution to the density of states. Both differ markedly from that of ice Ih and depend only weakly on the guest. The vibrational modes associated with Xe atoms were observed at 2.2, 2.9, and 4.0 meV (T = 100 K). They are in good agreement with predictions from molecular dynamics simulations. In the case of N2 hydrate we foun

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17

Zhou, Mingming, Caichao Ye та Dong Xiang. "Theoretical Studies on the Role of Guest in α-CL-20/Guest Crystals". Molecules 27, № 10 (2022): 3266. http://dx.doi.org/10.3390/molecules27103266.

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The contradiction between energy and safety of explosives is better balanced by the host–guest inclusion strategy. To deeply analyze the role of small guest molecules in the host–guest system, we first investigated the intermolecular contacts of host and guest molecules through Hirshfeld surfaces, 2-D fingerprint plots and electrostatic interaction energy. We then examined the strength and nature of the intermolecular interactions between CL-20 and various small molecules in detail, using state-of-the-art quantum chemistry calculations and elaborate wavefunction analyses. Finally, we studied t

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18

Sinawang, Garry, Motofumi Osaki, Yoshinori Takashima, Hiroyasu Yamaguchi, and Akira Harada. "Supramolecular self-healing materials from non-covalent cross-linking host–guest interactions." Chemical Communications 56, no. 32 (2020): 4381–95. http://dx.doi.org/10.1039/d0cc00672f.

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19

Martín Carmona, María Antonia. "Natural and synthetic cavitands: challenges in chemistry and pharmaceutical technology." Anales de la Real Academia Nacional de Farmacia 87, no. 87(04) (2021): 381–94. http://dx.doi.org/10.53519/analesranf.2021.87.04.02.

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Supramolecular chemistry involves non-covalent interactions and specific molecular recognition of molecules/analytes by host molecules or supramolecules. These events are present in synthesis, catalysis, chiral separations, design of sensors, cell signaling processes and drug transport by carriers. The typical behavior of supramolecules is derived from their ability to build well-structured self-assembled and self-organized entities. Cavitands are a particular group of supramolecules possessing a cavity able to include a variety of compounds thanks to host-guest non-covalent interactions devel

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20

Zhang, Meng, Nicolas Levaray, Josée R. Daniel, Karen C. Waldron, and X. X. Zhu. "Cholic acid dimers as invertible amphiphilic pockets: synthesis, molecular modeling, and inclusion studies." Canadian Journal of Chemistry 95, no. 7 (2017): 792–98. http://dx.doi.org/10.1139/cjc-2016-0621.

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Two dimers of cholic acid were synthesized through simple covalent linkers. The dimers form invertible molecular pockets in media of different polarity; hydrophobic pockets are formed in water and hydrophilic pockets are formed in organic media. Fluorescence studies show that pockets formed by these dimers can serve as invertible hosts for the hydrophobic guest pyrene and the hydrophilic guest coumarin 343. The molecular pocket also enhances dissolution of the weakly soluble cresol red sodium salt in organic media. Molecular modeling was performed to better understand the host–guest complexati

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21

Goubitz, Kees, Pavla Čapková, Klára Melánová, Wim Molleman, and Henk Schenk. "Structure determination of two intercalated compounds VOPO4·(CH2)4O and VOPO4·OH—(CH2)2—O—(CH2)2—OH; synchrotron powder diffraction and molecular modelling." Acta Crystallographica Section B Structural Science 57, no. 2 (2001): 178–83. http://dx.doi.org/10.1107/s0108768100015603.

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The crystal structures of two intercalated compounds have been determined using a combination of synchrotron powder diffraction and molecular mechanics simulations: (1) vanadyl phosphate intercalated with tetrahydrofuran, VOPO4·(CH2)4O, and (2) vanadyl phosphate intercalated with diethylene glycol, VOPO4·HO(CH2)2O(CH2)2OH. Both intercalates preserve the tetragonal space group P4/n, as found in the host structure VOPO4·2H2O. (1): a = 6.208, c = 8.930 Å, Z = 2, Dx = 2.51 g cm−3; (2): a = 6.223, c = 11.417 Å, Z = 2, Dx = 2.66 g cm−3. Both intercalates exhibit the same type of orientational disord

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22

Nagatomo, Nao, Hisashi Oishi, Yutaka Kuwahara, et al. "Enantioselective Self-Assembled Nanofibrillar Network with Glutamide-Based Organogelator." Nanomaterials 11, no. 6 (2021): 1376. http://dx.doi.org/10.3390/nano11061376.

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A chiral molecular gelation system, as a chiral host, was used to effectively realize enantioselectivity using the simple carboxylic acid functional group. For this purpose, an L-glutamic-acid-based lipidic amphiphile (G-CA) with a carboxylic head group was selected and its responsiveness to cationic guest molecules was investigated. The dispersion morphology of G-CA in its solution state was examined by confocal and transmission electron microscopies, while interactions between the G-CA, as the host system, and guest molecules were evaluated by UV-visible, circular dichroism, and fluorescence

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23

Bruns. "Exploring and Exploiting the Symmetry-Breaking Effect of Cyclodextrins in Mechanomolecules." Symmetry 11, no. 10 (2019): 1249. http://dx.doi.org/10.3390/sym11101249.

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Cyclodextrins (CDs) are cone-shaped molecular rings that have been widely employed in supramolecular/host–guest chemistry because of their low cost, high biocompatibility, stability, wide availability in multiple sizes, and their promiscuity for binding a range of molecular guests in water. Consequently, CD-based host–guest complexes are often employed as templates for the synthesis of mechanically bonded molecules (mechanomolecules) such as catenanes, rotaxanes, and polyrotaxanes in particular. The conical shape and cyclodirectionality of the CD “bead” gives rise to a symmetry-breaking effect

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24

Eikeland, Espen, Solveig Madsen, Jacob Overgaard, Mark Spackman, and Bo Iversen. "Exploring Host-Guest Interactions: a Single Crystal High-Pressure study." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C756. http://dx.doi.org/10.1107/s2053273314092432.

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Single crystal X-ray diffraction data from several Hydroquinone clathrate systems, with various small guest molecules (e.g. HCOOH, MeOH), have been obtained up to a pressure of 10 GPa, using a diamond anvil cell (DAC). Hydroquinone clathrates are key examples of supramolecular aggregates, having a diverse structural chemistry controlled, to a large extent, by the detailed intermolecular interactions between the host and the guest molecules. Although supramolecular chemistry is the foundation for the design and development of advanced materials (e.g. for catalysis, targeted drug delivery, chemi

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25

Rissanen, Kari. "Crystallography of encapsulated molecules." Chemical Society Reviews 46, no. 9 (2017): 2638–48. http://dx.doi.org/10.1039/c7cs00090a.

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26

Ahn, Yun-Ho, Byeonggwan Lee, and Kyuchul Shin. "Structural Identification of Binary Tetrahydrofuran + O2 and 3-Hydroxytetrahydrofuran + O2 Clathrate Hydrates by Rietveld Analysis with Direct Space Method." Crystals 8, no. 8 (2018): 328. http://dx.doi.org/10.3390/cryst8080328.

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The structural determination of clathrate hydrates, nonstoichiometric crystalline host-guest materials, is challenging because of the dynamical disorder and partial cage occupancies of the guest molecules. The application of direct space methods with Rietveld analysis can determine the powder X-ray diffraction (PXRD) patterns of clathrates. Here, we conducted Rietveld analysis with the direct space method for the structural determination of binary tetrahydrofuran (THF) + O2 and 3-hydroxytetrahydrofuran (3-OH THF) + O2 clathrate hydrates in order to identify the hydroxyl substituent effect on i

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27

Cheng, Peiming, Lixuan Cai, Danni Yan, Lipeng Zhou, and Qingfu Sun. "Molecular Cage Promoted Aerobic Oxidation or Photo-Induced Rearrangement of Spiroepoxy Naphthalenone." Catalysts 11, no. 4 (2021): 484. http://dx.doi.org/10.3390/catal11040484.

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Herein, we report a Pd4L2-type molecular cage (1) and catalyzed reactions of spiroepoxy naphthalenone (2) in water, where selective formation of 2-(hydroxymethyl)naphthalene-1,4-dione (3) via aerobic oxidation, or 1-hydroxy-2-naphthaldehyde (4) via photo-induced rearrangement under N2 have been accomplished. Encapsulation of four molecules of guest 2 within cage 1, i.e., (2)4⊂1, has been confirmed by NMR, and a final host-guest complex of 3⊂1 has also been determined by single crystal X-Ray diffraction study. While the photo-induced ring-opening isomerization from 2 to 4 are known, appearance

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28

Tanaka, Koichi, Takaichi Hiratsuka, Yuko Kojima, and Yasuko T. Osano. "Synthesis, Structure and Chiral Inclusion Crystallisation of Tetrakis(4-Ethynylphenyl)Ethylene Derivatives." Journal of Chemical Research 2002, no. 5 (2002): 209–12. http://dx.doi.org/10.3184/030823402103171889.

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Achiral host molecules, tetrakis(4-ethynylphenyl)ethylene 3 and tetrakis(4-bromoethynylphenyl)ethylene 4, formed chiral host–guest inclusion crystals with achiral guest molecules via weak intermolecular interactions.

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29

Shao, Li, Bin Hua, Jie Yang, and Guocan Yu. "Construction of a photo-responsive supra-amphiphile based on a tetracationic cyclobis(paraquat-p-phenylene) and an azobenzene-containing guest in water." Chemical Communications 52, no. 39 (2016): 6573–76. http://dx.doi.org/10.1039/c6cc02434c.

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A photo-responsive supra-amphiphile was constructed based on the host–guest molecular recognition between a tetracation cyclophane cyclobis(paraquat-p-phenylene) host and an azobenzene-containing guest.

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30

Hayashida, Osamu, Yudai Tanaka, and Takaaki Miyazaki. "Synthesis and Guest-Binding Properties of pH/Reduction Dual-Responsive Cyclophane Dimer." Molecules 26, no. 11 (2021): 3097. http://dx.doi.org/10.3390/molecules26113097.

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A water-soluble cyclophane dimer having two disulfide groups as a reduction-responsive cleavable bond as well as several acidic and basic functional groups as a pH-responsive ionizable group 1 was successfully synthesized. It was found that 1 showed pH-dependent guest-binding behavior. That is, 1 strongly bound an anionic guest, 6-p-toluidinonaphthalene-2-sulfonate (TNS) with binding constant (K/M−1) for 1:1 host-guest complexes of 9.6 × 104 M−1 at pH 3.8, which was larger than those at pH 7.4 and 10.7 (6.0 × 104 and 2.4 × 104 M−1, respectively), indicating a favorable electrostatic interactio

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31

Thomas, Sajesh, Rebecca Fuller, Alexandre Sobolev, et al. "Supramolecular Stark Effect in Host-Guest Complexes via Charge Density Analysis." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C674. http://dx.doi.org/10.1107/s2053273314093255.

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The effect of an electric field on the vibrational spectra, the Vibrational Stark Effect (VSE), has been utilized extensively to probe the local electric field in the active sites of enzymes [1, 2]. For this reason, the electric field and consequent polarization effects induced by a supramolecular host system upon its guest molecules attain special interest due to the implications for various biological processes. Although the host-guest chemistry of crown ether complexes and clathrates is of fundamental importance in supramolecular chemistry, many of these multicomponent systems have yet to b

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32

Bhaskar Reddy, Manda, Myadaraboina Shailaja, Alla Manjula, et al. "Design and synthesis of Tröger's base ditopic receptors: host–guest interactions, a combined theoretical and experimental study." Organic & Biomolecular Chemistry 13, no. 4 (2015): 1141–49. http://dx.doi.org/10.1039/c4ob02266a.

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The host–guest interaction between flexible ditopic receptors and bisammonium ion has been investigated experimentally and computationally. The conformation folding of guest bisammonium ion molecules leads to the oscillation of the host–guest interaction.

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33

LEE, WONBAE, JUN CHUN, YOON KYUNG CHANG, YOUNG KWAN LIM, CHEON-GYU CHO та HAIWON LEE. "IMMOBILIZATION AND CHARACTERIZATION OF AN ARTIFICIALLY ASSEMBLED TRI-STRAND β-SHEET STRUCTURE ON A RIGID Au(111) SURFACE". International Journal of Nanoscience 05, № 06 (2006): 803–8. http://dx.doi.org/10.1142/s0219581x06005182.

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We designed and synthesized diurea type host molecules for the recognition of the tri-peptide guest molecule through the artificial formation of three-strand β-sheet structures on a rigid surface. The immobilizations of those host molecules on Au (111) surface, and the insertion of the guest molecules into the corresponding sites of immobilized host molecules were successfully carried out. Their binding characteristics were monitored by analyzing STM images before and after the insertion of guest peptides, and the characterization of the insertion in bulk phase was accomplished by NMR study.

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34

Bock, Hans, Norbert Nagel, and Christian Näther. "Wechselwirkungen in Molekülkristallen, 147 [1, 2]. Isostrukturelle Wirt/Gast-Einschluß-Verbindungen von N,N'-Ditosyl- p-phenylendiamin mit Aceton, Cyclopentanon, Cyclopent-2-en-l-on, 1,3-Dioxolan, Tetrahydrofuran und 2,5-Dihydrofuran / Interactions in Molecular Crystals, 147 [1, 2], Isostructural Host/Guest-Inclusion Compounds of N,N'-Ditosyl-p-phenylenediamine with Acetone, Cyclopentanone, Cyclopent-2-ene-l-one, 1,3-Dioxolane, Tetrahydrofurane, and 2,5-D ihydrofurane." Zeitschrift für Naturforschung B 53, no. 12 (1998): 1401–12. http://dx.doi.org/10.1515/znb-1998-1202.

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Abstract Six isostructural inclusion compounds of various ketone and ether guest molecules into the hydrogen-bonded host-matrix of N,N’-ditosyl-p-phenylenediamine are presented. Crystal growth, structure determinations as well as the arrangement within the clathrates formed is reported and discussed in detail. Packing coefficients and especially the volume ratios between the guest-containig channels and the unit cells allow to estimate the size-limit of guest molecules, which can cocrystallize. Additional crystal growth experiments yield information concerning other types of guest molecules, i

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35

Danylyuk, Oksana, Karolina Kedra-Krolik, Marta Worzakowska, Joanna Osypiuk-Tomasik, and Vladimir Fedin. "Phase transformations in cucurbituril host-guest complexes." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C646. http://dx.doi.org/10.1107/s205327331409353x.

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The retention of crystallinity upon desolvation of molecular crystals is not common, as the molecules are rigidly and densely packed in the crystals and the original framework usually collapses once solvent is removed from the structure. However, in rare cases the host framework remains substantially unaffected by solvent (guest) removal yielding structure with open channels or discrete lattice voids that can show permanent porosity. [1] Furthermore, sometimes happens, the desolvation process proceeds as single-crystal to single-crystal transformation resulting in distortion and sliding of the

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Zyryanov, Grigory V., Dmitry S. Kopchuk, Igor S. Kovalev, Sougata Santra, Adinath Majee, and Brindaban C. Ranu. "Pillararenes as Promising Carriers for Drug Delivery." International Journal of Molecular Sciences 24, no. 6 (2023): 5167. http://dx.doi.org/10.3390/ijms24065167.

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Since their discovery in 2008 by N. Ogoshi and co-authors, pillararenes (PAs) have become popular hosts for molecular recognition and supramolecular chemistry, as well as other practical applications. The most useful property of these fascinating macrocycles is their ability to accommodate reversibly guest molecules of various kinds, including drugs or drug-like molecules, in their highly ordered rigid cavity. The last two features of pillararenes are widely used in various pillararene-based molecular devices and machines, stimuli-responsive supramolecular/host–guest systems, porous/nonporous

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Kärger, Jörg, Dieter Freude, and Jürgen Haase. "Diffusion in Nanoporous Materials: Novel Insights by Combining MAS and PFG NMR." Processes 6, no. 9 (2018): 147. http://dx.doi.org/10.3390/pr6090147.

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Pulsed field gradient (PFG) nuclear magnetic resonance (NMR) allows recording of molecular diffusion paths (notably, the probability distribution of molecular displacements over typically micrometers, covered during an observation time of typically milliseconds) and has thus proven to serve as a most versatile means for the in-depth study of mass transfer in complex materials. This is particularly true with nanoporous host materials, where PFG NMR enabled the first direct measurement of intracrystalline diffusivities of guest molecules. Spatial resolution, i.e., the minimum diffusion path leng

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Snelgrove, Matthew P., and Michaele J. Hardie. "Coordination polymers with embedded recognition sites: lessons from cyclotriveratrylene-type ligands." CrystEngComm 23, no. 23 (2021): 4087–102. http://dx.doi.org/10.1039/d1ce00471a.

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Coordination polymers with molecular recognition sites are assembled using cyclotriveratrylene ligands. Many show differential guest-spaces with host and lattice sites available, however common host–guest and self-inclusion motifs can block sites.

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Kalchenko, Olga, Sergiy Cherenok, Sergiy Suikov, and Vitaly Kalchenko Vitaly Kalchenko. "Study of Calixarene Complexation with Biologically Active." French-Ukrainian Journal of Chemistry 5, no. 2 (2017): 49–55. http://dx.doi.org/10.17721/fujcv5i2p49-55.

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Host-Guest complexation of octakis(diphenoxyphosphoryloxy)tetramethylcalix[4]resorcinarene CRA and 5,17-bis-(N-tolyliminomethyl)-25,27-dipropoxycalix[4]arene CA with bio relevant aromatic, pyridine and diterpenoid carboxylic acids in water-organic solution had been studied by the RP HPLC and molecular modelling methods. The stability constants KA (387-1914 М-1) of the supramolecular complexes had been determined. It was shown the Host-Guest interactions are depended on structure of the Host molecules and log P values of the Guests. The complexation is determined by the hydrogen bonds of the CO

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Khan, Sadaf Bashir, and Shern-Long Lee. "Supramolecular Chemistry: Host–Guest Molecular Complexes." Molecules 26, no. 13 (2021): 3995. http://dx.doi.org/10.3390/molecules26133995.

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In recent times, researchers have emphasized practical approaches for capturing coordinated and selective guest entrap. The physisorbed nanoporous supramolecular complexes have been widely used to restrain various guest species on compact supporting surfaces. The host–guest (HG) interactions in two-dimensional (2D) permeable porous linkages are growing expeditiously due to their future applications in biocatalysis, separation technology, or nanoscale patterning. The different crystal-like nanoporous network has been acquired to enclose and trap guest molecules of various dimensions and contour

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Yoshida, Jun, Shuhei Tamura, Hidetaka Yuge, and Go Watanabe. "Left- and right-circularly polarized light-sensing based on colored and mechano-responsive chiral nematic liquid crystals." Soft Matter 14, no. 1 (2018): 27–30. http://dx.doi.org/10.1039/c7sm01975k.

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A liquid crystal host–guest system composed of achiral organic molecules (host) and colored chiral metal complexes (guest) was fabricated to sense both right- and left-handed circularly polarized light (r- and l-CPL), depending on the guest (dopant) concentration.

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Sheng, Xinru, Errui Li, and Feihe Huang. "Construction of pillar[4]arene[1]quinone–1,10-dibromodecane pseudorotaxanes in solution and in the solid state." Beilstein Journal of Organic Chemistry 16 (December 2, 2020): 2954–59. http://dx.doi.org/10.3762/bjoc.16.245.

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We report novel pseudorotaxanes based on the complexation between pillar[4]arene[1]quinone and 1,10-dibromodecane. The complexation is found to have a 1:1 host–guest complexation stoichiometry in chloroform but a 2:1 host–guest complexation stoichiometry in the solid state. From single crystal X-ray diffraction, the linear guest molecules thread into cyclic pillar[4]arene[1]quinone host molecules in the solid state, stabilized by CH∙∙∙π interactions and hydrogen bonds. The bromine atoms at the periphery of the guest molecule provide convenience for the further capping of the pseudorotaxanes to

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Chong, Samantha, Tom Hasell, Jamie Culshaw, et al. "Exploiting weak supramolecular interactions to assemble organic cage materials." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C632. http://dx.doi.org/10.1107/s205327331409367x.

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Intensive research into microporous materials has been driven by potential applications in areas such as catalysis, gas separation, storage, and sensing. Recently, a new class of purely organic molecular cage materials has emerged, which can exhibit significant porosity arising from the internal molecular cavity as well as extrinsic porosity from packing in the crystal structure [1]. Unlike extended frameworks, porous molecular materials lack strongly directional interactions to drive their assembly, complicating the crystal engineering possible for isoreticular metal-organic frameworks [2], f

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Kircheva, Nikoleta, Vladislava Petkova, Stefan Dobrev, Valya Nikolova, Silvia Angelova, and Todor Dudev. "N-Methyl- and N-Phenylpiperazine Functionalized Styryl Dyes Inside Cucurbiturils: Theoretical Assessment of the Factors Governing the Host–Guest Recognition." Molecules 28, no. 24 (2023): 8130. http://dx.doi.org/10.3390/molecules28248130.

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The family of cucurbiturils (CBs), the unique pumpkin-shaped macrocycles, has received great attention over the past four decades owing to their remarkable recognition properties. They have found diverse applications including biosensing and drug delivery technologies. The cucurbituril complexation of guest molecules can modulate their pKas, improve their solubility in aqueous solution, and reduce the adverse effects of the drugs, as well as enhance the stability and/or enable targeted delivery of the drug molecule. Employing twelve cationic styryl dyes with N-methyl- and N-phenylpiperazine fu

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Souza, Barbara E., and Jin-Chong Tan. "Mechanochemical approaches towards the in situ confinement of 5-FU anti-cancer drug within MIL-100 (Fe) metal–organic framework." CrystEngComm 22, no. 27 (2020): 4526–30. http://dx.doi.org/10.1039/d0ce00638f.

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Ling, Xing Yi, David N. Reinhoudt, and Jurriaan Huskens. "From supramolecular chemistry to nanotechnology: Assembly of 3D nanostructures." Pure and Applied Chemistry 81, no. 12 (2009): 2225–33. http://dx.doi.org/10.1351/pac-con-09-07-04.

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Fabricating well-defined and stable nanoparticle crystals in a controlled fashion receives growing attention in nanotechnology. The order and packing symmetry within a nanoparticle crystal is of utmost importance for the development of materials with unique optical and electronic properties. To generate stable and ordered 3D nanoparticle structures, nanotechnology is combined with supramolecular chemistry to control the self-assembly of 2D and 3D receptor-functionalized nanoparticles. This review focuses on the use of molecular recognition chemistry to establish stable, ordered, and functional

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Facey, Glenn A., and Ilia Korobkov. "Investigation of the disorder of dibromo- and dichloromethane in their tri-ortho-thymotide clathrates using X-ray diffraction and solid-state 2H NMR spectroscopy." Canadian Journal of Chemistry 89, no. 7 (2011): 854–62. http://dx.doi.org/10.1139/v10-178.

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The tri-ortho-thymotide (TOT) clathrates of dibromo- and dichloromethane were characterized by single crystal X-ray diffraction at 200 K and solid-state 2H NMR spectroscopy as a function of temperature. The host structure was found to be typical of other cage-type TOT clathrates. The X-ray results showed a substantial amount of disorder among the guest molecules. In both clathrates, multiple guest molecule positions could be modeled. The heavy atoms of all the guest molecule positions lie approximately in the same plane, with some out-of-plane distortion. The guest molecules were of two differ

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Wu, Jinyang, Xuan Sun, Xianghui Li, Xiaowei Li, Wen Feng, and Lihua Yuan. "Multi-Responsive Molecular Encapsulation and Release Based on Hydrogen-Bonded Azo-Macrocycle." Molecules 28, no. 11 (2023): 4437. http://dx.doi.org/10.3390/molecules28114437.

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Research on stimuli-responsive host–guest systems is at the cutting edge of supramolecular chemistry, owing to their numerous potential applications such as catalysis, molecular machines, and drug delivery. Herein, we present a multi-responsive host–guest system comprising azo-macrocycle 1 and 4,4′-bipyridinium salt G1 for pH-, photo-, and cation- responsiveness. Previously, we reported a novel hydrogen-bonded azo-macrocycle 1. The size of this host can be controlled through light-induced E↔Z photo-isomerization of the constituent azo-benzenes. The host is found in this work to be capable of f

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Mustafa, Siti Fatimah Zaharah, Hasmerya Maarof, Mohammed Abu Naser, Hassan H. Abdallah, Ahmad Irfan, and Rashid Ahmed. "Behavioral pattern exploration of single guest, hexadecane-1,16-diol and hexadecane in urea inclusion compounds via molecular dynamics simulation." Journal of Theoretical and Computational Chemistry 15, no. 06 (2016): 1650047. http://dx.doi.org/10.1142/s0219633616500474.

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The urea inclusion compounds, a unique polar organic crystalline complex, are considered as a potential candidate for a molecular separator of long chain alkane molecule. A well-defined structure of the crystalline channel systems constructed from hydrogen bonding arrangement of the urea molecules, can be used to understand the fundamental aspects of the processes involving ions or molecules transportation. To do so, in our work, molecular dynamics approach is implemented to understand the behavioral pattern of the hexadecane-1,16-diol and hexadecane guests’ related to translational and rotati

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Mujahid, Adnan, Adeel Afzal, and Franz L. Dickert. "Transitioning from Supramolecular Chemistry to Molecularly Imprinted Polymers in Chemical Sensing." Sensors 23, no. 17 (2023): 7457. http://dx.doi.org/10.3390/s23177457.

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This perspective article focuses on the overwhelming significance of molecular recognition in biological processes and its emulation in synthetic molecules and polymers for chemical sensing. The historical journey, from early investigations into enzyme catalysis and antibody–antigen interactions to Nobel Prize-winning breakthroughs in supramolecular chemistry, emphasizes the development of tailored molecular recognition materials. The discovery of supramolecular chemistry and molecular imprinting, as a versatile method for mimicking biological recognition, is discussed. The ability of supramol

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