Solvation chemistry of water-soluble thiol-protected gold nanocluster Au102 from DOSY NMR spectroscopy and DFT calculations

Nanoscale ◽  
2014 ◽  
Vol 6 (14) ◽  
pp. 7823-7826 ◽  
Author(s):  
Kirsi Salorinne ◽  
Tanja Lahtinen ◽  
Sami Malola ◽  
Jaakko Koivisto ◽  
Hannu Häkkinen
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Aqueous Media ◽  
Apparent Size ◽  
Water Soluble ◽  
Hydrodynamic Diameter ◽  
Gold Nanocluster ◽  
Counter Ion ◽  
Dosy Nmr

The hydrodynamic diameter of Aum(pMBA)n clusters in aqueous media was determined by DOSY NMR spectroscopy. The apparent size of the cluster was shown to depend on the counter ion of the deprotonated pMBA− ligand.

Aggregation behavior of dihexadecylviologen bistriflimide ionic liquid crystal in different solvents: influence of polarity and concentration

2018 ◽  
Vol 20 (35) ◽  
pp. 22730-22738 ◽  
Author(s):  
Shen Li ◽  
Giacomo Saielli ◽  
Yanting Wang
Keyword(s):  
Ionic Liquid ◽  
Liquid Crystal ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Md Simulation ◽  
Solvent Polarity ◽  
Solute Concentration ◽  
Aggregation Behavior ◽  
Dosy Nmr ◽  
Influence Of Solvent

Solutions of dihexadecylviologen bistriflimide in deuterated ACN, DCM and CDCl3, respectively, were investigated by the combination of 1H and DOSY NMR spectroscopy, DFT calculations and MD simulation to understand the influence of solvent polarity and solute concentration (10−5–10−1 M) on its aggregation behavior.

Elucidation of the electronic structure of water-soluble quaternized meso-tetrakis(3-pyridyl)bacteriochlorin derivatives by experimental and theoretical methods

2018 ◽  
Vol 22 (11) ◽  
pp. 965-971 ◽  
Author(s):  
Dustin E. Nevonen ◽  
Elena A. Makarova ◽  
Alexander King ◽  
Evgeny A. Lukyanets ◽  
Victor N. Nemykin
Keyword(s):  
Electronic Structure ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Soret Band ◽  
Water Soluble ◽  
Theoretical Methods ◽  
Structure Of Water ◽  
Metal Free ◽  
Tddft Calculations ◽  
Sign Sequence

Three water-soluble quaternized metal-free tetra-(3-pyridyl)bacteriochlorins were synthesized and characterized by UV-vis, MCD, and NMR spectroscopy as well as elemental analysis. DFT calculations are indicative of the [Formula: see text]HOMO [Formula: see text] [Formula: see text]LUMO relationship, which correlates well with the experimentally observed by MCD spectroscopy for all bacteriochlorins “reversed” sign sequence in the Vis-NIR region. TDDFT calculations also correctly predict large splitting between the [Formula: see text] and [Formula: see text] bands as well as splitting of the Soret band observed experimentally in all bacteriochlorins.

Solubilization of Itraconazole by Surfactants and Phospholipid-Surfactant Mixtures: Interplay of Amphiphile Structure, pH and Electrostatic Interactions

2020 ◽  
Author(s):  
Zahari Vinarov ◽  
Gabriela Gancheva ◽  
Nikola Burdzhiev ◽  
Slavka S. Tcholakova
Keyword(s):  
Nmr Spectroscopy ◽  
Electrostatic Interactions ◽  
Triazole Ring ◽  
Water Soluble ◽  
Single Chain ◽  
Surfactant Mixtures ◽  
Solubilization Capacity ◽  
Water Soluble Drugs ◽  
Hydrophobic Chain ◽  
Brick Dust

Although surfactants are frequently used in enabling formulations of poorly water-soluble drugs, the link between their structure and drug solubilization capacity is still unclear. We studied the solubilization of the “brick-dust” molecule itraconazole by 16 surfactants and 3 phospholipid:surfactant mixtures. NMR spectroscopy was used to study in more details the drug-surfactant interactions. Very high solubility of itraconazole (up to 3.6 g/L) was measured in anionic surfactant micelles at pH = 3, due to electrostatic attraction between the oppositely charged (at this pH) drug and surfactant molecules. <sup>1</sup>H NMR spectroscopy showed that itraconazole is ionized at two sites (2+ charge) at these conditions: in the phenoxy-linked piperazine nitrogen and in the dioxolane-linked triazole ring. The increase of amphiphile hydrophobic chain length had a markedly different effect, depending on the amphiphile type: the solubilization capacity of single-chain surfactants increased, whereas a decrease was observed for double-chained surfactants (phosphatidylglycerols). The excellent correlation between the chain melting temperatures of phosphatidylglycerols and itraconazole solubilization illustrated the importance of hydrophobic chain mobility. This study provides rules for selection of itraconazole solubilizers among classical single-chain surfactants and phospholipids. The basic physics underpinning the described effects suggests that these rules should be transferrable to other “brick-dust” molecules.

Enantioselective Recognition of Chiral Guests by the Water-Soluble Chiral Keplerate {Mo132} Spherical Capsule with 30 Inner Lactate Ligands

2019 ◽  
Author(s):  
Nancy Watfa ◽  
Weimin Xuan ◽  
Zoe Sinclair ◽  
Robert Pow ◽  
Yousef Abul-Haija ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Chiral Recognition ◽  
Association Constants ◽  
Water Soluble ◽  
Enantioselective Recognition ◽  
H Nmr ◽  
Dosy Nmr ◽  
Spherical Capsule ◽  
Surface Pores ◽  
Guest Chemistry

Investigations of chiral host guest chemistry are important to explore recognition in confined environments. Here, by synthesizing water-soluble chiral porous nanocapsule based on the inorganic metal-oxo Keplerate-type cluster, {Mo<sub>132</sub>} with chiral lactate ligands with the composition [Mo<sub>132</sub>O<sub>372</sub>(H<sub>2</sub>O)<sub>72</sub>(<i>x-</i>Lactate)<sub>30</sub>]<sup>42-</sup> (<i>x</i> = D or L), it was possible to study the interaction with a chiral guest, L/D-carnitine and (<i>R</i>/<i>S</i>)-2-butanol in aqueous solution. The enantioselective recognition was studied by quantitative <sup>1</sup>H NMR and <sup>1</sup>H DOSY NMR which highlighted that the chiral recognition is regulated by two distinct sites. Differences in the association constants (K) of L- and D-carnitine, which, due to their charge, are generally restricted from entering the interior of the host, are observed, indicating that their recognition predominantly occurs at the surface pores of the structure. Conversely, a larger difference in association constants (K<i><sub>S</sub></i>/K<i><sub>R</sub></i> = 3) is observed for recognition within the capsule interior of (<i>R</i>)- and (<i>S</i>)-2-butanol.

scholarly journals Self-Healing Polymer-Clay Hybrids by Facile Complexation of a Waterborne Polymer with a Clay

2021 ◽  
Author(s):  
Aranee Pleng Teepakakorn ◽  
Makoto Ogawa
Keyword(s):  
Vinyl Alcohol ◽  
Aqueous Media ◽  
Water Soluble ◽  
Poly Vinyl Alcohol ◽  
Self Healing ◽  
Soluble Polymer ◽  
Water Soluble Polymer ◽  
Smectite Clay

Water-induced self-healing materials were prepared by the hybridization of a water-soluble polymer, poly(vinyl alcohol), with a smectite clay by mixing in an aqueous media and subsequent casting. Without using chemical...

Dissociation of imino proton(s) of a highly water-soluble metal-free phthalocyanine and determination of its pKa value in water

2013 ◽  
Vol 17 (06n07) ◽  
pp. 447-453 ◽  
Author(s):  
Hiroaki Isago ◽  
Harumi Fujita
Keyword(s):  
Aqueous Media ◽  
Thermal Reaction ◽  
Water Soluble ◽  
Acid Dissociation ◽  
Acid Dissociation Constant ◽  
Metal Free ◽  
Imino Proton ◽  
Pka Value ◽  
Triton X

Dissociation of imino proton(s) in the cavity of the macrocycle of a highly water-soluble, metal-free phthalocyanine ( H 2( H 4 tsppc ); where H 4 tsppc denotes tetrakis{(2′,6′-dimethyl-4′-sulfonic acid)phenoxy}phthalocyaninate) in ethanolic and aqueous solutions has spectrophotometrically been investigated. The spectral changes associated with reaction with NaOH have been found to involve one-proton transfer process in aqueous media while two-protons process in ethanolic media. The acid-dissociation constant of the first imino proton in water (in the presence of Triton X-100) has been determined to be 12.5 ± 0.2 (as pKa) at 25 °C. The doubly deprotonated species in EtOH has been easily converted to its corresponding cobalt(II) derivative by thermal reaction with anhydrous CoCl 2.

scholarly journals Synthesis, characterization and modeling of self-assembled porphyrin nanorods

2019 ◽  
Vol 23 (11n12) ◽  
pp. 1346-1354 ◽  
Author(s):  
Danielle Laurencin ◽  
Pascal G. Yot ◽  
Christel Gervais ◽  
Yannick Guari ◽  
Sébastien Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Molecular Level ◽  
Ion Association ◽  
Free Base ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

Porphyrin nanorods were prepared by ion-association between free-base meso 5,10,15,20-tetrakis-(4-[Formula: see text]-methylpyridinium)porphyrin cations and tetraphenylborate anions. The nanorods have variable lengths (up to a few micrometers long) and diameters ([Formula: see text]50–500 nm). Their structure at the molecular level was elucidated by combining multinuclear solid state NMR spectroscopy, synchrotron X-ray powder diffraction and DFT calculations.

scholarly journals Water-soluble β-aminobisulfonate building blocks for pH and Cu2+ indicators

RSC Advances ◽  
2016 ◽  
Vol 6 (88) ◽  
pp. 84712-84721 ◽  
Author(s):  
Maria A. Cardona ◽  
Marina Kveder ◽  
Ulrich Baisch ◽  
Michael R. Probert ◽  
David C. Magri
Keyword(s):  
Nmr Spectroscopy ◽  
Building Blocks ◽  
Water Soluble ◽  
Visible Absorption ◽  
H Nmr ◽  
Uv Visible

Two phenyl β-aminobisulfonate ligands characterised by UV-visible absorption, EPR and 1H NMR spectroscopy exhibit evidence for binding with Cu2+ in water and methanol.

Fries Rearrangement of Aryl Formates:  A Mechanistic Study by Means of1H,2H, and11B NMR Spectroscopy and DFT Calculations

2006 ◽  
Vol 71 (25) ◽  
pp. 9331-9340 ◽  
Author(s):  
Alessandro Bagno ◽  
Willi Kantlehner ◽  
Ralf Kress ◽  
Giacomo Saielli ◽  
Edmont Stoyanov
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Mechanistic Study ◽  
Fries Rearrangement

scholarly journals Polyethyleneimine-Oleic Acid Micelles-Stabilized Palladium Nanoparticles as Highly Efficient Catalyst to Treat Pollutants with Enhanced Performance

Polymers ◽  
2021 ◽  
Vol 13 (11) ◽  
pp. 1890
Author(s):  
Xiang Lai ◽  
Xuan Zhang ◽  
Shukai Li ◽  
Jie Zhang ◽  
Weifeng Lin ◽  
...  
Keyword(s):  
Oleic Acid ◽  
Metal Nanoparticles ◽  
Noble Metal ◽  
Palladium Nanoparticles ◽  
Human Life ◽  
Catalytic Performance ◽  
Water Soluble ◽  
Noble Metal Nanoparticles ◽  
Hydrodynamic Diameter ◽  
Efficient Catalyst

Water soluble organic molecular pollution endangers human life and health. It becomes necessary to develop highly stable noble metal nanoparticles without aggregation in solution to improve their catalytic performance in treating pollution. Polyethyleneimine (PEI)-based stable micelles have the potential to stabilize noble metal nanoparticles due to the positive charge of PEI. In this study, we synthesized the amphiphilic PEI-oleic acid molecule by acylation reaction. Amphiphilic PEI-oleic acid assembled into stable PEI-oleic acid micelles with a hydrodynamic diameter of about 196 nm and a zeta potential of about 34 mV. The PEI-oleic acid micelles-stabilized palladium nanoparticles (PO-PdNPsn) were prepared by the reduction of sodium tetrachloropalladate using NaBH4 and the palladium nanoparticles (PdNPs) were anchored in the hydrophilic layer of the micelles. The prepared PO-PdNPsn had a small size for PdNPs and good stability in solution. Noteworthily, PO-PdNPs150 had the highest catalytic activity in reducing 4-nitrophenol (4-NP) (Knor = 18.53 s−1mM−1) and oxidizing morin (Knor = 143.57 s−1M−1) in aqueous solution than other previous catalysts. The enhanced property was attributed to the improving the stability of PdNPs by PEI-oleic acid micelles. The method described in this report has great potential to prepare many kinds of stable noble metal nanoparticles for treating aqueous pollution.

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