Nucleophile-initiated anionic polymerization of zwitterionic monomers derived from vinylpyridines in aqueous media under ambient aerobic conditions

2018 ◽  
Vol 9 (27) ◽  
pp. 3741-3753 ◽  
Author(s):  
Satyasankar Jana ◽  
Marco Klähn ◽  
Anbanandam Parthiban
Keyword(s):  
Dft Calculations ◽  
Anionic Polymerization ◽  
Aqueous Media ◽  
Natural Conditions ◽  
Aerobic Conditions

Anionic polymerization of vinylpyridine based zwitterionic monomers using nucleophile initiators under natural conditions and DFT calculations for such polymerization are reported here.

Coordination versus spodium bonds in dinuclear Zn(ii) and Cd(ii) complexes with a dithiophosphate ligand

2021 ◽  
Author(s):  
Pretam Kumar ◽  
Antonio Frontera ◽  
Sushil K. Pandey
Keyword(s):  
Dft Calculations ◽  
Aqueous Media ◽  
Spectral Analyses ◽  
Index Methods

Two new d10-metal dithiophosphate complexes have been synthesized in purely aqueous media and characterized by elemental and spectral analyses. DFT calculations, QTAIM and NCI Plot index methods are preformed to differentiate the coordination and spodium bonds in the complexes.

scholarly journals Naphthyridine derived colorimetric and fluorescent turn off sensors for Ni2+ in aqueous media

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Abida Ashraf ◽  
Muhammad Islam ◽  
Muhammad Khalid ◽  
Anthony P. Davis ◽  
Muhammad Tayyeb Ahsan ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Color Change ◽  
Aqueous Media ◽  
Field Measurements ◽  
Spectral Changes ◽  
Energy Gaps ◽  
Td Dft ◽  
Distinct Color ◽  
Uv Visible ◽  
Metal Charge Transfer

AbstractHighly selective and sensitive 2,7-naphthyridine based colorimetric and fluorescence “Turn Off” chemosensors (L1-L4) for detection of Ni2+ in aqueous media are reported. The receptors (L1-L4) showed a distinct color change from yellow to red by addition of Ni2+ with spectral changes in bands at 535–550 nm. The changes are reversible and pH independent. The detection limits for Ni2+ by (L1-L4) are in the range of 0.2–0.5 µM by UV–Visible data and 0.040–0.47 µM by fluorescence data, which is lower than the permissible value of Ni2+ (1.2 µM) in drinking water defined by EPA. The binding stoichiometries of L1-L4 for Ni2+ were found to be 2:1 through Job’s plot and ESI–MS analysis. Moreover the receptors can be used to quantify Ni2+ in real water samples. Formation of test strips by the dip-stick method increases the practical applicability of the Ni2+ test for “in-the-field” measurements. DFT calculations and AIM analyses supported the experimentally determined 2:1 stoichiometries of complexation. TD-DFT calculations were performed which showed slightly decreased FMO energy gaps due to ligand–metal charge transfer (LMCT).

scholarly journals New insights into phenazine-based organic redox flow batteries by using high-throughput DFT modelling

2020 ◽  
Vol 4 (11) ◽  
pp. 5513-5521 ◽  
Author(s):  
Carlos de la Cruz ◽  
Antonio Molina ◽  
Nagaraj Patil ◽  
Edgar Ventosa ◽  
Rebeca Marcilla ◽  
...  
Keyword(s):  
Dft Calculations ◽  
High Throughput ◽  
Aqueous Media ◽  
Redox Potentials ◽  
Structure Property ◽  
Redox Flow Batteries ◽  
Structure Property Relationships ◽  
Flow Batteries ◽  
Dft Modelling ◽  
Interesting Structure

DFT calculations reveal interesting structure–property relationships of the redox potentials of phenazines in non-aqueous media.

EPR experiments to elucidate the structure of the ready and unready states of the [NiFe] hydrogenase of Desulfovibrio vulgaris Miyazaki F

2005 ◽  
Vol 33 (1) ◽  
pp. 7-11 ◽  
Author(s):  
M. van Gastel ◽  
C. Fichtner ◽  
F. Neese ◽  
W. Lubitz
Keyword(s):  
Dft Calculations ◽  
Hyperfine Coupling ◽  
Epr Spectra ◽  
Desulfovibrio Vulgaris ◽  
Aerobic Conditions ◽  
Isolation And Purification ◽  
Bridging Ligand ◽  
Exchangeable Proton ◽  
Activation Times ◽  
Epr Experiments

Isolation and purification of the [NiFe] hydrogenase of Desulfovibrio vulgaris Miyazaki F under aerobic conditions leads to a mixture of two states, Ni-A (unready) and Ni-B (ready). The two states are distinguished by different activation times and different EPR spectra. HYSCORE and ENDOR data and DFT calculations show that both states have an exchangeable proton, albeit with a different 1H hyperfine coupling. This proton is assigned to the bridging ligand between Ni and Fe. For Ni-B, a hydroxo ligand is found. For Ni-A, either a hydroxo in a different orientation or a hydroperoxo-bridging ligand is present.

scholarly journals The Homocoupling Reaction of Aromatic Terminal Alkynes by a Highly Active Palladium(II)/AgNO3 Cocatalyst in Aqueous Media Under Aerobic Conditions

Molecules ◽  
2016 ◽  
Vol 21 (5) ◽  
pp. 606 ◽  
Author(s):  
Mengping Guo ◽  
Bo Chen ◽  
Meiyun Lv ◽  
Xiuling Zhou ◽  
Yongju Wen ◽  
...  
Keyword(s):  
Aqueous Media ◽  
Terminal Alkynes ◽  
Aerobic Conditions ◽  
Highly Active ◽  
Homocoupling Reaction

Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations

2013 ◽  
Vol 115 ◽  
pp. 250-258 ◽  
Author(s):  
Romina Brasca ◽  
Marcelo A. Romero ◽  
Héctor C. Goicoechea ◽  
Anne-Marie Kelterer ◽  
Walter M.F. Fabian
Keyword(s):  
Dft Calculations ◽  
Aqueous Media ◽  
Td Dft ◽  
Spectroscopic Behavior

One-pot and Three-Component Synthesis of α-Benzylamino Pyrones

2017 ◽  
Vol 41 (1) ◽  
pp. 42-44 ◽  
Author(s):  
Jilla Sanchooli ◽  
Alireza Hassanabadi
Keyword(s):  
Oxalic Acid ◽  
Aqueous Media ◽  
Reaction Times ◽  
Aromatic Aldehydes ◽  
Secondary Amines ◽  
Reaction Conditions ◽  
One Pot ◽  
Aerobic Conditions ◽  
Salient Features ◽  
High Yields

The synthesis of α-benzylamino pyrones is described involving the reaction of 4-hydroxy-6-methyl-2 H-pyran-2-one with aromatic aldehydes and secondary amines in the presence of oxalic acid and in aqueous media. The salient features of this protocol are aerobic conditions, short reaction times, milder reaction conditions without additives and high yields.

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.

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