Structure of the Hydroxyl Groups and Adsorbed D2O Sites in the DX Zeolite: DFT and Experimental NMR Data

2015 ◽  
Vol 119 (33) ◽  
pp. 19548-19557 ◽  
Author(s):  
Piotr Błoński ◽  
Artur Birczyński ◽  
Zdzisław T. Lalowicz ◽  
Jerzy Datka ◽  
Zbigniew Łodziana
Keyword(s):  
Hydroxyl Groups ◽  
Nmr Data

scholarly journals NMR data for the hydroxyl groups detected by NOESY spectra in sesquiterpene lactones

Data in Brief ◽  
2019 ◽  
Vol 25 ◽  
pp. 104246 ◽  
Author(s):  
Jaromir Budzianowski ◽  
Joanna Nawrot ◽  
Gerard Nowak
Keyword(s):  
Sesquiterpene Lactones ◽  
Hydroxyl Groups ◽  
Nmr Data ◽  
Noesy Spectra

scholarly journals Особенности спектров ядерного магнитного резонанса полигидроксилированного фуллерена C-=SUB=-60-=/SUB=-(OH)-=SUB=-n-=/SUB=-

2018 ◽  
Vol 60 (7) ◽  
pp. 1451
Author(s):  
А.C. Мазур ◽  
А.Е. Карпунин ◽  
О.В. Проскурина ◽  
В.И. Герасимов ◽  
И.В. Плешаков ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Nuclear Magnetic Resonance ◽  
Solid State ◽  
Magnetic Resonance ◽  
1H Nmr ◽  
Benzene Solution ◽  
Hydroxyl Groups ◽  
Peak Splitting ◽  
Nmr Data ◽  
Nuclear Magnetic

AbstractPolyhydroxylated fullerene C_60(OH)_ n (with an estimated number of hydroxyl groups n = 38–44) synthesized from pure fullerene by mixing a benzene solution of C_60 with a NaOH aqueous solution in the presence of a catalyst was studied with ^1H and ^13C solid-state nuclear magnetic resonance. Possible features of the structure of a molecule shell were revealed from ^1H NMR data. The ^13C spectrum showed a peak splitting with an increase in temperature, which is probably due to fullerenol isomers.

Bleaching ability of pre-hydrolyzed pulps in the context of a biorefinery mill

TAPPI Journal ◽  
2013 ◽  
Vol 12 (11) ◽  
pp. 49-53 ◽  
Author(s):  
CHRISTINE CHIRAT ◽  
LUCIE BOIRON ◽  
DOMINIQUE LACHENAL
Keyword(s):  
Carbon Content ◽  
Acid Hydrolysis ◽  
13C Nmr ◽  
Kraft Lignin ◽  
Kappa Number ◽  
Hydroxyl Groups ◽  
Kraft Pulps ◽  
Quaternary Carbon ◽  
Oxygen Delignification

Autohydrolysis and acid hydrolysis treatments were applied on mixed softwood chips. The cooking ability was studied by varying the alkali and duration of the cook. Pulps with kappa numbers varying from 30 to 70 were obtained. The bleaching ability of these pulps was studied and compared to control kraft pulps. The prehydrolyzed pulps were shown to be more efficiently delignified by oxygen than the control kraft pulps starting from the same kappa number. Furthermore, the final bleaching was also easier for these pulps. It was also shown that extensive oxygen delignification applied on high-kappa pre-hydrolyzed pulps could be a way to improve the overall yield, which is a prerequisite for the development of such biorefinery concepts. Lignin was isolated from the control kraft and the two pre-hydrolyzed kraft pulps and analyzed by 13C NMR. Lignins from pre-hydrolyzed kraft pulps had similar free phenolic groups content to the control kraft lignin, but their aliphatic hydroxyl groups and β-O-4 content were lower than for the control lignin. The quaternary carbon content was the same for all the samples.

Synthesis and antimicrobial properties of oligomeric silsesquioxanes containing quaternized nitrogen atoms and hydroxyl groups in organic shell

2017 ◽  
Vol 39 (3) ◽  
pp. 188-194
Author(s):  
M.A. Gumenna ◽  
◽  
N.S. Klimenko ◽  
A.V. Stryutsky ◽  
D.M. Hodyna ◽  
...  
Keyword(s):  
Antimicrobial Properties ◽  
Hydroxyl Groups ◽  
Organic Shell

Recombination of Optically Excited Carriers in a-Si:H at Low temperatures and Intermediate Times

2002 ◽  
Vol 715 ◽  
Author(s):  
J. Whitaker ◽  
T. Su ◽  
P. C. Taylor
Keyword(s):  
Electron Spin Resonance ◽  
Low Temperatures ◽  
Lattice Relaxation ◽  
Spin Lattice Relaxation ◽  
Dipolar Relaxation ◽  
Spin Lattice ◽  
Carrier Recombination ◽  
Nmr Data ◽  
Spin Resonance ◽  
Time Regime

AbstractOptically induced electron spin resonance (LESR) studies on time scales in between the previously published PL and LESR results (approximately 10 ms to 10 s) allow one to examine the cross over between energy-loss (downward) hopping of carriers and carrier recombination via tunneling. In addition, data in this time regime are directly compared in the same sample with NMR data on the dipolar spin-lattice relaxation of the bonded hydrogen where light induced electrons and holes are responsible for dipolar relaxation of bonded hydrogen. The LESR results confirm the interpretation of the NMR measurements.

Tele-Substitution Reactions in the Synthesis of a Promising Class of Antimalarials

2020 ◽  
Author(s):  
Marat Korsik ◽  
Edwin Tse ◽  
David Smith ◽  
William Lewis ◽  
Peter J. Rutledge ◽  
...  
Keyword(s):  
Heterocyclic Ring ◽  
Ring System ◽  
Substitution Reactions ◽  
Laboratory Notebook ◽  
Polar Solvents ◽  
X Ray ◽  
X Ray Crystallography ◽  
The Core ◽  
Nmr Data

<p></p><p>We have discovered and studied a <i>tele</i>substitution reaction in a biologically important heterocyclic ring system. Conditions that favour the <i>tele</i>-substitution pathway were identified: the use of increased equivalents of the nucleophile or decreased equivalents of base, or the use of softer nucleophiles, less polar solvents and larger halogens on the electrophile. Using results from X-ray crystallography and isotope labelling experiments a mechanism for this unusual transformation is proposed. We focused on this triazolopyrazine as it is the core structure of the <i>in vivo </i>active anti-plasmodium compounds of Series 4 of the Open Source Malaria consortium.</p> <p> </p> <p>Archive of the electronic laboratory notebook with the description of all conducted experiments and raw NMR data could be accessed via following link <a href="https://ses.library.usyd.edu.au/handle/2123/21890">https://ses.library.usyd.edu.au/handle/2123/21890</a> . For navigation between entries of laboratory notebook please use file "Strings for compounds in the article.pdf" that works as a reference between article codes and notebook codes, also this file contain SMILES for these compounds. </p><br><p></p>

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

2019 ◽  
Author(s):  
Prasanth Babu Ganta ◽  
Oliver Kühn ◽  
Ashour Ahmed
Keyword(s):  
Interaction Energy ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Hydroxyl Groups ◽  
Water Interface ◽  
Mineral Surfaces ◽  
Soil Mineral ◽  
Phosphorus Adsorption ◽  
Covalent Bonds ◽  
Binding Mechanisms

The phosphorus (P) immobilization and thus its availability for plants are mainly affected by the strong interaction of phosphates with soil components especially soil mineral surfaces. Related reactions have been studied extensively via sorption experiments especially by carrying out adsorption of ortho-phosphate onto Fe-oxide surfaces. But a molecular-level understanding for the P-binding mechanisms at the mineral-water interface is still lacking, especially for forest eco-systems. Therefore, the current contribution provides an investigation of the molecular binding mechanisms for two abundant phosphates in forest soils, inositol hexaphosphate (IHP) and glycerolphosphate (GP), at the diaspore mineral surface. Here a hybrid electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) based molecular dynamics simulation has been applied to explore the diaspore-IHP/GP-water interactions. The results provide evidence for the formation of different P-diaspore binding motifs involving monodentate (M) and bidentate (B) for GP and two (2M) as well as three (3M) monodentate for IHP. The interaction energy results indicated the abundance of the GP B motif compared to the M one. The IHP 3M motif has a higher total interaction energy compared to its 2M motif, but exhibits a lower interaction energy per bond. Compared to GP, IHP exhibited stronger interaction with the surface as well as with water. Water was found to play an important role in controlling these diaspore-IHP/GP-water interactions. The interfacial water molecules form moderately strong H-bonds (HBs) with GP and IHP as well as with the diaspore surface. For all the diaspore-IHP/GP-water complexes, the interaction of water with diaspore exceeds that with the studied phosphates. Furthermore, some water molecules form covalent bonds with diaspore Al atoms while others dissociate at the surface to protons and hydroxyl groups leading to proton transfer processes. Finally, the current results confirm previous experimental conclusions indicating the importance of the number of phosphate groups, HBs, and proton transfers in controlling the P-binding at soil mineral surfaces.

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