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Journal articles on the topic 'NMR titrations'

Author: Grafiati

Published: 4 June 2021

Last updated: 26 July 2025

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1

Pálla, Tamás, Károly Mazák, Dania Mohammed Alkhazragee, György Tibor Balogh, Béla Noszál, and Arash Mirzahosseini. "Comparison of Orthogonal Determination Methods of Acid/Base Constants with Meta-Analysis." International Journal of Molecular Sciences 25, no. 23 (2024): 12727. http://dx.doi.org/10.3390/ijms252312727.

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The accurate determination of acid/base constants (proton dissociation constants—pKa, or equivalently protonation constants—logK) is essential for the physicochemical characterization of new molecules, especially in drug design and development, as these parameters thoroughly influence the pharmacokinetics and pharmacodynamics of drug action. While pH/potentiometric titration remains the gold standard method for determining acid/base constants, spectroscopic techniques—particularly nuclear magnetic resonance spectroscopy (as NMR/pH titrations)—have emerged as powerful alternatives for specific

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2

Friedrich, Jan O., and Roderick E. Wasylishen. "A 1H and 13C nuclear magnetic resonance study of carnosine." Canadian Journal of Chemistry 64, no. 11 (1986): 2132–38. http://dx.doi.org/10.1139/v86-351.

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The proton and carbon-13 resonance signals of carnosine (β-alanyl-L-histidine) were unambiguously assigned using a variety of nmr techniques including proton–carbon chemical shift correlations, titrations of nmr chemical shifts, coupling constants, and isotope shifts. From the 13C nmr titration, carnosine's three pKa values were estimated to be 2.7, 7.1, and 10.6, and it was found that the imidazole ring existed predominantly as the 3-H tautomer in basic solution. Conformational information about the Cα—Cβ bond and about the N—Cα bond was deduced from observed 3J(C,H) and 3J(H,H) values. The 1

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3

Hägele, Gerhard. "NMR controlled titrations characterizing organophosphorus compounds." Phosphorus, Sulfur, and Silicon and the Related Elements 194, no. 4-6 (2018): 361–63. http://dx.doi.org/10.1080/10426507.2018.1543304.

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4

Urquijo, Cielo, Miguel Vela, Roger Sarmiento, and Mauricio Maldonado. "Molecular Interaction of Water-Soluble Resorcinarenes for Potential Choline Detectors." Processes 13, no. 2 (2025): 553. https://doi.org/10.3390/pr13020553.

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The molecular interactions of water-soluble crown resorcinarenes with choline were analyzed. To this end, four sulfonated resorcinarenes were synthesized and characterized by ATR-IR, 1H-NMR, and 13C-NMR spectroscopy. The molecular interaction studies with choline were carried out through FT-IR spectroscopy, 1H-NMR titrations, and conductimetric titrations, with which it was possible to determine that the complexes formed 1:1 stoichiometries with the host, in addition to showing good interaction in the electronic cavity of the macrocycle, demonstrating great potential for host–guest systems for

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5

Mucci, Adele, Luisa Schenetti, Maria A. Vandelli, Barbara Ruozi та Flavio Forni. "Evidence of the Existence of 2:1 Guest–Host Complexes between Diclofenac and Cyclodextrins in D2O Solutions. A 1H and 13C NMR Study on Diclofenac/β-Cyclodextrin and Diclofenac/2-Hydroxypropyl-β-cyclodextrin Systems". Journal of Chemical Research 23, № 7 (1999): 414–15. http://dx.doi.org/10.1177/174751989902300705.

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The interaction of diclofenac sodium salt (DCFNa) and two cyclodextrins, β-cyclodextrin (βCD) and 2-hydroxypropyl-β-cyclodextrin (HPβCD), studied in D2O solution with different NMR techniques (1H, 13C NMR, ROESY experiments, NMR titrations), shows the existence of multiple equilibria involving 1:1 and 2:1 guest–host complexes.

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6

Beaumont, Christelle, Cristiana Stuani, Ming-Yuan Chou, et al. "hnRNP A1 induces aberrantCFTRexon 9 splicing via a newly discovered ESS element." Life Science Alliance 8, no. 9 (2025): e202402720. https://doi.org/10.26508/lsa.202402720.

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RNA–protein interactions play a key role in the aberrant splicing ofCFTRexon 9. Exon 9 skipping leads to the production of a nonfunctional chloride channel associated with severe forms of cystic fibrosis. The missplicing depends on TDP-43 binding to an extended UG-rich binding site upstream ofCFTRexon 9 3′ splicing site (3′ss) and is associated with concomitant hnRNP A1 recruitment. Although TDP-43 is the dominant inhibitor of exon 9 inclusion, the role of hnRNP A1, a protein with two RNA recognition motifs, remained unclear. In this work, we have studied the interaction between hnRNP A1 and t

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7

Qiu, J., B. Song, X. Li, and A. F. Cozzolino. "Solution and gas phase evidence of anion binding through the secondary bonding interactions of a bidentate bis-antimony(iii) anion receptor." Physical Chemistry Chemical Physics 20, no. 1 (2018): 46–50. http://dx.doi.org/10.1039/c7cp05933g.

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8

Boknevitz, Katherine, Clovis Darrigan, Anna Chrostowska та Shih-Yuan Liu. "Cation–π binding ability of BN indole". Chemical Communications 56, № 26 (2020): 3749–52. http://dx.doi.org/10.1039/d0cc00869a.

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9

Yu, Shuna, Wei Zhao, and Biao Wu. "Quantitative Determination of Anion Binding Strenght with A Tripodal Hexaurea Receptor." Advances in Engineering Technology Research 6, no. 1 (2023): 234. http://dx.doi.org/10.56028/aetr.6.1.234.2023.

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Anions are ubiquitous, and their related activities are closely related to human life and production. Thus, study of anion recognition is significant by understanding the binding affinity and selectivity. The tripodal hexaurea receptor has three flexible arms that can form an interior cavity for anion binding. Yet its anion binding property remains unclear. Here, by taking hexyl chain substituted hexaurea receptor as an example, we quantitatively determined the anion binding affinities by using 1H NMR titrations. The chloride binding affinity was determined by direct titration, and the sulfate

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10

H�gele, Gerhard, Zolt�n Szak�cs, Johannes Ollig, Stephan Hermens, and Christian Pfaff. "NMR-controlled titrations: characterizing aminophosphonates and related structures." Heteroatom Chemistry 11, no. 7 (2000): 562–82. http://dx.doi.org/10.1002/1098-1071(2000)11:7<562::aid-hc16>3.0.co;2-v.

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11

Giménez-Agulló, Nelson, Gemma Aragay, José Ramón Galán-Mascarós, and Pablo Ballester. "Study of the coordination of quinuclidine to a chiral zinc phthalocyanine dimer." Journal of Porphyrins and Phthalocyanines 20, no. 08n11 (2016): 1224–32. http://dx.doi.org/10.1142/s1088424616500929.

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We attempted the calculation of an accurate equilibrium constant for the dimerization process of enantiomerically pure Zn-1 using UV-vis dilution experiments. At millimolar concentration Zn-1 is involved in a chemical exchange process between its monomeric and dimeric state that is slow on the 1H NMR timescale. We performed variable-temperature 1H NMR experiments in CDCl3 solution to determine the dimerization constant value at different temperatures and performed a van’t Hoff plot to derive the thermodynamic parameters of the process. The calculated thermodynamic data revealed that the dimeri

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12

Kabay, Nilgün, Ümmühan Ocak, Serhat Gün, and Yaşar Gök. "Synthesis of metal-free and zinc phthalocyanines containing 2-pyridyl-methyl pendant arm linked with NS4-donor macrocyclic moiety and their selectivity towards Cu(II) cations." Journal of Porphyrins and Phthalocyanines 17, no. 06n07 (2013): 480–88. http://dx.doi.org/10.1142/s1088424613500600.

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New phthalonitrile (L1), metal-free phthalocyanine (H2Pc) and zinc-phthalocyanine (ZnPc) substituted in peripheral positions with 2-pyridyl methyl pendant arm linked mixed donor macrocyclic ligands have been prepared in a multi-step reaction sequence. The novel compounds were characterized by a combination of elemental anlaysis, 1 H NMR, 13 C NMR, IR, UV-vis and MS spectral data. The influence of metal cations such as Cd 2+, Zn 2+, Hg 2+, Al 3+, Fe 3+ and Cu 2+ on the spectroscopic properties of dinitrile compound L1 and free phthalocyanine H2Pc was investigated by means of absorption spectrop

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13

Kang, Ji Hye, Ju Byeong Chae, and Cheal Kim. "A multi-functional chemosensor for highly selective ratiometric fluorescent detection of silver(I) ion and dual turn-on fluorescent and colorimetric detection of sulfide." Royal Society Open Science 5, no. 6 (2018): 180293. http://dx.doi.org/10.1098/rsos.180293.

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A multi-functional chemosensor 1 as silver and sulfide detector was synthesized by the combination of octopamine and 4-dimethylaminocinnamaldehyde. Sensor 1 exhibited a ratiometric fluorescence emission for Ag + from blue to sky. The binding mode of 1 and Ag + turned out to be a 1 : 1 ratio as determined using Job plot and electrospray ionization (ESI) mass spectral analyses. The sensing mechanism of 1 with silver ion was unravelled by 1 H NMR titrations and theoretical calculations. Sensor 1 also discerned sulfide by enhancing fluorescence intensity and changing colour from yellow to colourle

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14

Zhang, Fengxia, Yunlong Zhao, Yanhui Chi, et al. "Novel fluorescent probes for the fluoride anion based on hydroxy-substituted perylene tetra-(alkoxycarbonyl) derivatives." RSC Advances 8, no. 25 (2018): 14084–91. http://dx.doi.org/10.1039/c8ra00299a.

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The fluoride anion (F<sup>−</sup>) sensing abilities of two fluorescent probes based on hydroxy-substituted perylene tetra-(alkoxycarbonyl) derivatives were studied through visual detection experiment, UV-Vis, fluorescence, and <sup>1</sup>H NMR titrations.

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15

Ollig, J., and G. Hägele. "NMR-controlled titrations of phosphorus containing acids and bases." Computers & Chemistry 19, no. 3 (1995): 287–94. http://dx.doi.org/10.1016/0097-8485(95)00037-s.

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16

Nowakowski, Michał, та Andrzej Ejchart. "Complex formation of fenchone with α-cyclodextrin: NMR titrations". Journal of Inclusion Phenomena and Macrocyclic Chemistry 79, № 3-4 (2013): 337–42. http://dx.doi.org/10.1007/s10847-013-0356-4.

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17

Hägele, Gerhard, Zoltán Szakács, Johannes Ollig, Stephan Hermens, and Christian Pfaff. "Erratum: “NMR-controlled titrations: characterizing aminophosphonates and related structures”." Heteroatom Chemistry 12, no. 2 (2001): 118. http://dx.doi.org/10.1002/hc.9.

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18

Soman, Rahul, Subramaniam Sujatha, and Chellaiah Arunkumar. "Protonation and axial ligation intervened fluorescence turn-off sensing of picric acid in freebase and tin(iv) porphyrins." RSC Advances 5, no. 113 (2015): 93243–47. http://dx.doi.org/10.1039/c5ra18310c.

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Protonation and axial ligation: selective sensing of picric acid using freebase and tin(iv) meso-tetraarylporphyrins occurs through protonation and axial ligation which is evident from UV-visible, fluorescence, <sup>1</sup>H NMR titrations and X-ray crystallography.

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19

Hägele. "Protolysis and Complex Formation of Organophosphorus Compounds—Characterization by NMR-Controlled Titrations." Molecules 24, no. 18 (2019): 3238. http://dx.doi.org/10.3390/molecules24183238.

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Phosphonic acids, aminophosphonic acids, and phosphonocarboxylic acids are characterized by an advanced hyphenated technique, combining potentiometric titration with NMR spectroscopy. Automated measurements involving 13C, 19F and 31P nuclei lead to “pseudo 2D NMR” spectra, where chemical shifts or coupling constants are correlated with analytical parameters. Dissociation constants, stability constants, dynamic and specific chemical shifts are determined. Macroscopic and microscopic dissociation equilibria are discussed.

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20

Santos, Miguel M., Igor Marques, Sílvia Carvalho, Cristina Moiteiro, and Vítor Félix. "Recognition of bio-relevant dicarboxylate anions by an azacalix[2]arene[2]triazine derivative decorated with urea moieties." Organic & Biomolecular Chemistry 13, no. 10 (2015): 3070–85. http://dx.doi.org/10.1039/c4ob02283a.

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The binding affinity of a dichlorocalix[2]arene[2]triazine based bis-urea azamacrocycle was investigated towards a wide range of bio-relevant dicarboxylate anions by a combination of <sup>1</sup>H NMR titrations in CDCl<sub>3</sub> and molecular dynamics simulations.

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21

Niklas, T., D. Stalke, and M. John. "Single-shot titrations and reaction monitoring by slice-selective NMR spectroscopy." Chemical Communications 51, no. 7 (2015): 1275–77. http://dx.doi.org/10.1039/c4cc08329f.

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22

Cembran, Alessandro, Jonggul Kim, Jiali Gao, and Gianluigi Veglia. "NMR mapping of protein conformational landscapes using coordinated behavior of chemical shifts upon ligand binding." Phys. Chem. Chem. Phys. 16, no. 14 (2014): 6508–18. http://dx.doi.org/10.1039/c4cp00110a.

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23

Szak�cs, Zolt�n, M�rta Kraszni, and B�la Nosz�l. "Determination of microscopic acid?base parameters from NMR?pH titrations." Analytical and Bioanalytical Chemistry 378, no. 6 (2004): 1428–48. http://dx.doi.org/10.1007/s00216-003-2390-3.

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24

Mazzola, Eugene P., Sandra J. Bell, Saleh A. Turujman, et al. "Article." Canadian Journal of Chemistry 77, no. 11 (1999): 1941–45. http://dx.doi.org/10.1139/v99-192.

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Azo-hydrazone, acid-base equilibria were examined for the water-soluble, food color additive FD&C Yellow No. 5 (Y5), with the observation of dynamic NMR effects near, and at, pH 10, where the food colorant converts from a predominantly hydrazone tautomer (acidic to moderately basic pH) to a prevailing azo-anion resonance hybrid (high pH). Potentiometric titrations further indicate that the pKa of Y5 is ca. 10. These data suggest that observed NMR line broadening is due to slow proton transfer between a hydrazone-NH and water.Key words: 1H, 13C, and 15N NMR, azo-hydrazone/acid-base equilibr

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25

Lisbjerg, Micke, Bjarne E. Nielsen, Birgitte O. Milhøj, Stephan P. A. Sauer, and Michael Pittelkow. "Anion binding by biotin[6]uril in water." Organic & Biomolecular Chemistry 13, no. 2 (2015): 369–73. http://dx.doi.org/10.1039/c4ob02211d.

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We show that the newly discovered 6 + 6 biotin-formaldehyde macrocycle Biotin[6]uril binds a variety of anionic guest molecules in water. We discuss how and why the anions are bound based on data obtained using NMR spectroscopy, mass spectrometry, isothermal titrations calorimetry (ITC), computational calculations and single crystal X-ray crystallography.

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26

Petters, Ivan, Matija Modrušan, Nikolina Vidović, et al. "Anion-Sensing Properties of Cyclopentaphenylalanine." Molecules 27, no. 12 (2022): 3918. http://dx.doi.org/10.3390/molecules27123918.

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Cyclic pentaphenylalanine was studied as an efficient anion sensor for halides, thiocyanate and oxoanions in acetonitrile and methanol. Stability constants of the corresponding complexes were determined by means of fluorimetric, spectrophotometric, 1H NMR, and microcalorimetric titrations. A detailed structural overview of receptor–anion complexes was obtained by classical molecular dynamics (MD) simulations. The results of 1H NMR and MD studies indicated that the bound anions were coordinated by the amide groups of cyclopeptide, as expected. Circular dichroism (CD) titrations were also carrie

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27

Liu, Qing-Xiang, Feng Yang, Zhi-Xiang Zhao, Shao-Cong Yu, and Yue Ding. "Preparation of anthracene-based tetraperimidine hexafluorophosphate and selective recognition of chromium(III) ions." Beilstein Journal of Organic Chemistry 15 (November 25, 2019): 2847–55. http://dx.doi.org/10.3762/bjoc.15.278.

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A novel anthracene-based tetraperimidine hexafluorophosphate 3 was prepared, and its structure was determined through X-ray analysis, HRMS as well as 1H and 13C NMR spectroscopy. In the cationic moiety of 3, two (N-ethylperimidinyl–C2H4)2NCH2– arms were attached to the 9- and 10-positions of anthracene. In addition, compound 3 was used as a chemosensor to research the ability to recognize Cr3+ through fluorescence and UV titrations, HRMS, as well as 1H NMR and IR spectroscopy. The results indicate that 3 is an effective chemosensor for Cr3+.

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28

Rüütel, Alo, Ville Yrjänä, Sandip A. Kadam, et al. "Design, synthesis and application of carbazole macrocycles in anion sensors." Beilstein Journal of Organic Chemistry 16 (August 4, 2020): 1901–14. http://dx.doi.org/10.3762/bjoc.16.157.

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Carboxylate sensing solid-contact ion-selective electrodes (ISEs) were created to provide a proof-of-concept ISE development process covering all aspects from in silico ionophore design to functional sensor characterization. The biscarbazolylurea moiety was used to synthesize methylene-bridged macrocycles of different ring size aiming to fine tune selectivity towards different carboxylates. Cyclization was achieved with two separate strategies, using either amide synthesis to access up to –[CH2]10– macrocycles or acyl halides to access up to –[CH2]14– macrocycles. Seventy-five receptor–anion c

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29

Huang, Chunhua, Bin Shen, Kang Wang, Jing’an Lu, and Xiao’fei Sun. "Rigid trisporphyrin with 1,3,5-triazine core: Synthesis, spectroscopy, and DABCO-induced self-assembly properties." Journal of Porphyrins and Phthalocyanines 24, no. 08 (2020): 1066–73. http://dx.doi.org/10.1142/s1088424620500236.

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A rigid Zn–trisporphyrin (1), the Zinc complex of 2,4,6-tris(5,10,15-triphenylporphyrinatozinc)-1,3,5-triazine (2) with three porphyrin moieties bridged by a rigid 1,3,5-triazine group, was synthesized and characterized by a series of spectroscopic methods including mass, 1H NMR, electronic absorption, and IR spectroscopy in addition to elemental analysis. The UV-vis spectrophotometric titration results revealed that along with the addition of the 1,4-diazabicyclo[2.2.2]octane (DABCO) form 0 to 3 equiv, 1 could form a 2:3 sandwich-type coordination cage in chloroform, which then transformed in

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30

Zhang, Xing, Ling-Yi Shen, Qi-Long Zhang, et al. "A Simple Turn-off Schiff Base Fluorescent Sensor for Copper (II) Ion and Its Application in Water Analysis." Molecules 26, no. 5 (2021): 1233. http://dx.doi.org/10.3390/molecules26051233.

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An aniline-functionalized naphthalene dialdehyde Schiff base fluorescent probe L with aggregation-induced enhanced emission (AIEE) characteristics was synthesized via a simple one-step condensation reaction and exhibited excellent sensitivity and selectivity towards copper(II) ions in aqueous media with a fluorescence “ turn-off ” phenomenon. The detection limit of the probe is 1.64 × 10−8 mol·L−1. Furthermore, according to the results of the UV-vis/fluorescence titrations, Job’s plot method and 1H-NMR titrations, a 1:2 stoichiometry was identified. The binding constant between L and Cu2+ was

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31

Zaharia, Marius-Mihai, Florin Bucatariu, Maria Karayianni, Elena-Daniela Lotos, Marcela Mihai, and Stergios Pispas. "Synthesis of Thermoresponsive Chitosan-graft-Poly(N-isopropylacrylamide) Hybrid Copolymer and Its Complexation with DNA." Polymers 16, no. 10 (2024): 1315. http://dx.doi.org/10.3390/polym16101315.

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A hybrid synthetic-natural, thermoresponsive graft copolymer composed of poly(N-isopropyl acrylamide) (PNIPAM) side chains, prepared via RAFT polymerization, and a chitosan (Chit) polysaccharide backbone, was synthesized via radical addition-fragmentation reactions using the “grafting to” technique, in aqueous solution. ATR-FTIR, TGA, polyelectrolyte titrations and 1H NMR spectroscopy were employed in order to validate the Chit-g-PNIPAM copolymer chemical structure. Additionally, 1H NMR spectra and back conductometric titration were utilized to quantify the content of grafted PNIPAM side chain

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32

Guérin, Charles, Zhan Zhang, Ludivine Jean-Gérard, Stephan Steinmann, Carine Michel, and Bruno Andrioletti. "Strong Affinity of Triazolium-Appended Dipyrromethenes (TADs) for BF4−." Molecules 25, no. 19 (2020): 4555. http://dx.doi.org/10.3390/molecules25194555.

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Because BF4− is a labile, non- or weakly coordinating anion, it is generally chosen by chemists who do not want the anion to interfere with the associated cation. Herein, we demonstrate that BF4− actually strongly binds to triazole-appended dipyrromethenes (TADs). In particular, HETCOR NMR experiments and DFT calculations were used to rationalize the results observed with anion titrations. Hence, special care should be taken when considering that BF4− is innocent.

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33

Kozlov, Guennadi, Long Nguyen, Tong Lin, Gregory De Crescenzo, Morag Park, and Kalle Gehring. "Structural Basis of Ubiquitin Recognition by the Ubiquitin-associated (UBA) Domain of the Ubiquitin Ligase EDD." Journal of Biological Chemistry 282, no. 49 (2007): 35787–95. http://dx.doi.org/10.1074/jbc.m705655200.

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EDD (or HYD) is an E3 ubiquitin ligase in the family of HECT (homologous to E6-AP C terminus) ligases. EDD contains an N-terminal ubiquitin-associated (UBA) domain, which is present in a variety of proteins involved in ubiquitin-mediated processes. Here, we use isothermal titration calorimetry (ITC), NMR titrations, and pull-down assays to show that the EDD UBA domain binds ubiquitin. The 1.85Å crystal structure of the complex with ubiquitin reveals the structural basis of ubiquitin recognition by UBA helices α1 and α3. The structure shows a larger number of intermolecular hydrogen bonds than

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34

Griffiths, P. C., A. Paul, P. Stilbs, and E. Petterson. "Charge on Poly(ethylene imine): Comparing Electrophoretic NMR Measurements and pH Titrations." Macromolecules 38, no. 8 (2005): 3539–42. http://dx.doi.org/10.1021/ma0478409.

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35

M�kel�, M., O. Hormi, E. Jula, and T. Korpela. "Acid-base titrations of schiff bases in deuteriomethanol as studied by1H NMR." Journal of Solution Chemistry 18, no. 7 (1989): 691–703. http://dx.doi.org/10.1007/bf00651004.

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36

H�gele, Gerhard, Sabi Varbanov, Johannes Ollig, and Hans-Walter Kropp. "Aminomethylphosphine Oxides: Synthesis, dissociation and stability constants,31P{1H}-NMR-controlled titrations." Zeitschrift f�r anorganische und allgemeine Chemie 620, no. 5 (1994): 914–20. http://dx.doi.org/10.1002/zaac.19946200526.

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37

McIntosh, Lawrence P., Daigo Naito, Simon J. Baturin, Mark Okon, Manish D. Joshi, and Jens E. Nielsen. "Dissecting electrostatic interactions in Bacillus circulans xylanase through NMR-monitored pH titrations." Journal of Biomolecular NMR 51, no. 1-2 (2011): 5–19. http://dx.doi.org/10.1007/s10858-011-9537-x.

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38

Kelemen, Hajnal, Angella Csillag, Gabriel Hancu, et al. "CHARACTERISATION OF INCLUSION COMPLEXES BETWEEN BIFONAZOLE AND DIFFERENT CYCLODEXTRINS IN SOLID AND SOLUTION STATE." Macedonian Journal of Chemistry and Chemical Engineering 36, no. 1 (2017): 81. http://dx.doi.org/10.20450/mjcce.2017.1031.

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The aim of this study is to confirm the formation of inclusion complexes between bifonazole (BFZ) and different cyclodextrin (CD) derivatives. Bifonazole, an imidazole antifungal derivative,is a very hydrophobic compound, which is a major drawback in obtaining topical pharmaceutical formulations with optimal bioavailability. Cyclodextrins may increase local drug delivery by enhancing the drug release and/or permeation. The binary systems between bifonazole and cyclodextrins were prepared in two molar ratios by physical-mixture methods.The physicochemical properties of these complexes were stud

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39

Wang, Fei, Kejiang Liang, Mads Christian Larsen, et al. "Solvent-Controlled Self-Assembled Oligopyrrolic Receptor." Molecules 26, no. 6 (2021): 1771. http://dx.doi.org/10.3390/molecules26061771.

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We report a fully organic pyridine-tetrapyrrolic U-shaped acyclic receptor 10, which prefers a supramolecular pseudo-macrocyclic dimeric structure (10)2 in a less polar, non-coordinating solvent (e.g., CHCl3). Conversely, when it is crystalized from a polar, coordinating solvent (e.g., N,N-dimethylformamide, DMF), it exhibited an infinite supramolecular one-dimensional (1D) “zig-zag” polymeric chain, as inferred from the single-crystal X-ray structures. This supramolecular system acts as a potential receptor for strong acids, e.g., p-toluenesulfonic acid (PTSA), methane sulfonic acid (MSA), H2

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40

Fuentes-Martínez, Juan P., Diana Gutiérrez-Rodríguez, Edgar Rogel García, et al. "Streptomycin Hydrazone Derivatives: Synthesis and Molecular Recognition in Aqueous Solution." Natural Product Communications 9, no. 10 (2014): 1934578X1400901. http://dx.doi.org/10.1177/1934578x1400901012.

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Five hydrazone derivatives of streptomycin were synthetized (D0h, D1ph, D2bt, D3dctf, D4ag) and characterized by IR, 1H and 13C NMR spectroscopy, mass spectrometry and elemental analysis. Protonation constants were determined by potentiometry for all derivatives. D1ph and D2bt derivatives were investigated as receptors of dicarboxylates and adenine nucleotides in aqueous solution by potentiometric and 1H NMR titrations. D1ph and D2bt derivatives have the highest affinity with AMP and ATP, respectively, which shows that electrostatic forces are not always the dominant factor in binding of strep

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41

Kamiloglu, Ayse Aktas, Hüseyin Karaca, Gonca Celik, Irfan Acar, and Halit Kantekin. "New chalcone-substituted metallophthalocyanines: Synthesis, characterization, and investigation of their properties." Journal of Chemical Research 44, no. 7-8 (2020): 367–75. http://dx.doi.org/10.1177/1747519820902684.

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The synthesis of novel metallophthalocyanines (M = Zn, Mg, and Co) derived from ( E)-3-(3-bromophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one and ( E)-3-(3-fluorophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one is achieved. These complexes and the synthesized novel phthalonitrile derivatives are characterized by FTIR, 1H NMR, 13C NMR, UV-Vis, mass spectrometry, and elemental analysis. The aggregation properties of the metallophthalocyanines ZnPc, MgPc, and CoPc are investigated in different solvents and at different concentrations in dimethyl formamide. The electrochemical behavior is also investigated.

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Stibor, Ivan, Martina Růžičková, Rostislav Krátký, et al. "New Calix[4]arene-Based Amides - Their Synthesis, Conformation, Complexation." Collection of Czechoslovak Chemical Communications 66, no. 4 (2001): 641–62. http://dx.doi.org/10.1135/cccc20010641.

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New chiral calix[4]arene-based diol-diamides 1a, 1b, tetraamides 2a, 2b and 7 as well as achiral diamide 3 and tetraamides 4-6 were prepared. The conformation of 1 has been studied in solution by NMR and in solid state by X-ray crystallography. The pinched-cone conformation of the calix[4]arene skeleton in 1 was found to be stabilized by a circular array of hydrogen bonds formed by two phenolic O-H and two amidic N-H bonds at lower rim. Whereas no significant complexation of Na+ was observed in solution for diamides 1 and 3, tetraamides 2, 4, 5, and 6 give strong complexes with Na+ as confirme

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43

Sousa, Rui P. C. L., Susana P. G. Costa, Rita B. Figueira, and M. Manuela M. Raposo. "New Dinitrophenyl Hydrazones as Colorimetric Probes for Anions." Chemosensors 10, no. 10 (2022): 384. http://dx.doi.org/10.3390/chemosensors10100384.

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Anion sensing is a dynamic research field due to the biological and environmental importance of some organic or inorganic anions. Hydrazones show promising properties in the design of anion chemosensors due to the presence of proton donor and acceptor sites in their structure. In this work, two novel dinitrophenyl hydrazones, functionalized with a quinoline moiety, were synthesized and characterized by spectroscopic and spectrometric techniques. The interaction between the new compounds 3a–b with different organic and inorganic anions was assessed. The two compounds showed a change in color fr

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44

Martínez-Aguirre, Mayte A., Diego Martínez Otero, Magali L. Álvarez-Hernández, Teresa Torres-Blancas, Alejandro Dorazco-González, and Anatoly K. Yatsimirsky. "Anion and sugar recognition by 2,6-pyridinedicarboxamide bis-boronic acid derivatives." Heterocyclic Communications 23, no. 3 (2017): 171–80. http://dx.doi.org/10.1515/hc-2017-0054.

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AbstractTwo 2,6-pyridinedicarboxamide derivatives containing arylboronic acid fragments were prepared and fully characterized including X-ray crystal diffraction analysis of a pinacol ester. These compounds are potential bifunctional receptors for sugars and anions. Acid dissociation and stability constants for complexation of both receptors with glucose and fructose were determined by potentiometric titrations in aqueous DMSO. Also, binding of alizarin red S indicator was studied spectrophotometrically and a highly sensitive detection of fructose by an indicator displacement assay was propose

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45

Várnai, Bianka, Ferenc Zsila, Zoltán Szakács, Zsófia Garádi, Milo Malanga, and Szabolcs Béni. "Sulfobutylation of Beta-Cyclodextrin Enhances the Complex Formation with Mitragynine: An NMR and Chiroptical Study." International Journal of Molecular Sciences 23, no. 7 (2022): 3844. http://dx.doi.org/10.3390/ijms23073844.

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Mitragynine (MTR), the main indole alkaloid of the well-known plant kratom (Mitragyna speciosa), is one of the most studied natural products nowadays, due to its remarkable biological effects. It is a partial agonist on the opioid receptors, and as such relieves pain without the well-known side-effects of the opioids applied in the clinical practice. MTR and its derivatives therefore became novel candidates for drug development. The poor aqueous solubility and low bioavailability of drugs are often improved by cyclodextrins (CyDs) as excipients through host-guest type complex formation. Among

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Myller, A. T., J. J. Karhe, M. Haukka, and T. T. Pakkanen. "The pH behavior of a 2-aminoethyl dihydrogen phosphate zwitterion studied with NMR-titrations." Journal of Molecular Structure 1033 (February 2013): 171–75. http://dx.doi.org/10.1016/j.molstruc.2012.08.033.

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Wallace, Matthew, Dave J. Adams, and Jonathan A. Iggo. "Titrations without the Additions: The Efficient Determination of pKa Values Using NMR Imaging Techniques." Analytical Chemistry 90, no. 6 (2018): 4160–66. http://dx.doi.org/10.1021/acs.analchem.8b00181.

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Mi, Wen-Hui, Teng-Yu Huang, Xu-Dong Wang, Yu-Fei Ao, Qi-Qiang Wang та De-Xian Wang. "Dicarboxylate recognition based on ultracycle hosts through cooperative hydrogen bonding and anion–π interactions". Beilstein Journal of Organic Chemistry 21 (6 травня 2025): 884–89. https://doi.org/10.3762/bjoc.21.72.

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The efficient binding of dicarboxylates represents an important yet challenging issue in supramolecular chemistry. In this study, we designed functional ultracycles as hosts to accommodate large organic dicarboxylate anions. These ultracycles were synthesized via a one-pot strategy starting from macrocyclic precursors. Host–dicarboxylate binding was investigated using 1H NMR titrations, revealing that B4aH exhibits strong binding affinities toward a series of dicarboxylates, with association constants reaching up to 6896 M−1. The selectivity for heptanedioate (C72−) was attributed to cooperati

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Savastano, Matteo, Celeste García-Gallarín, Claudia Giorgi, et al. "Solid State and Solution Study on the Formation of Inorganic Anion Complexes with a Series of Tetrazine-Based Ligands." Molecules 24, no. 12 (2019): 2247. http://dx.doi.org/10.3390/molecules24122247.

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Four molecules (L1–L4) constituted by an s-tetrazine ring appended with two identical aliphatic chains of increasing length bearing terminal morpholine groups were studied as anion receptors in water. The basicity properties of these molecules were also investigated. Speciation of the anion complexes formed in solution and determination of their stability constants were performed by means of potentiometric (pH-metric) titrations, while further information was obtained by NMR and isothermal titration calorimetry (ITC) measurements. The crystal structures of two neutral ligands (L3, L4) and of t

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Pi, Keng-Shuo, Daria Bortolotti, Yurou Sang, et al. "Studying the Interactions of U24 from HHV-6 in Order to Further Elucidate Its Potential Role in MS." Viruses 14, no. 11 (2022): 2384. http://dx.doi.org/10.3390/v14112384.

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A number of studies have suggested that human herpesvirus 6A (HHV-6A) may play a role in multiple sclerosis (MS). Three possible hypotheses have been investigated: (1) U24 from HHV-6A (U24-6A) mimics myelin basic protein (MBP) through analogous phosphorylation and interaction with Fyn-SH3; (2) U24-6A affects endocytic recycling by binding human neural precursor cell (NPC) expressed developmentally down-regulated protein 4-like WW3* domain (hNedd4L-WW3*); and (3) MS patients who express Killer Cell Immunoglobulin Like Receptor 2DL2 (KIR2DL2) on natural killer (NK) cells are more susceptible to

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