scholarly journals On the reactivity of anodically generated trifluoromethyl radicals toward aryl alkynes in organic/aqueous media

2019 ◽  
Vol 17 (14) ◽  
pp. 3529-3537 ◽  
Author(s):  
Wolfgang Jud ◽  
C. Oliver Kappe ◽  
David Cantillo
Keyword(s):  
Dft Calculations ◽  
Aqueous Media ◽  
Competing Pathways ◽  
Aryl Alkynes

Two competing pathways have been experimentally observed and the selectivity has been explained by means of DFT calculations.

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.

scholarly journals DFT Calculations Investigate Competing Pathways to Form Dimeric Neopentylpalladium(II) Amido Complexes

2020 ◽  
Author(s):  
Quan Jiang ◽  
David Matthew Peacock ◽  
John Hartwig ◽  
Thomas Cundari
Keyword(s):  
Dft Calculations ◽  
Electron Density ◽  
Computational Methods ◽  
Side Reaction ◽  
Critical Importance ◽  
Dispersion Interactions ◽  
Frontier Orbitals ◽  
Amido Complexes ◽  
Dative Bond ◽  
Competing Pathways

Computational methods were utilized to study the formation of a dimeric neopentylpalladium(II) amido complex (D). The dimeric core of D contains asymmetric bridging of the anilide groups. Electron density analyses indicate that each palladium center of D forms a dative bond to the nitrogen trans to the coordinated phosphine, while the bond to the nitrogen cis to the phosphine lies closer to the covalent regime. Analysis of the structure of D was corroborated by study of the frontier orbitals and the energetics of dimerization. D was likely generated by the monomers with cis P,N configuration rather than those with trans P,N configuration, which is an important side reaction that inhibits the desired C–N bond coupling. Calculations further revealed the critical importance of dispersion interactions upon dimerization and suggested one possible dimeric isomer Q.<br>

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

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.

Colorimetric detection of Fe3+/2+ and fluorescent detection of Al3+ in aqueous media: applications and DFT calculations

2018 ◽  
Vol 71 (15) ◽  
pp. 2401-2414 ◽  
Author(s):  
So Young Kim ◽  
Seong Youl Lee ◽  
Ji Hye Kang ◽  
Min Seon Kim ◽  
Ahran Kim ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Colorimetric Detection ◽  
Aqueous Media ◽  
Fluorescent Detection ◽  
Media Applications

scholarly journals Designing boron and metal complexes for fluoride recognition: a computational perspective

2021 ◽  
Vol 23 (39) ◽  
pp. 22768-22778
Author(s):  
Renato Pereira Orenha ◽  
Letícia Bermudes Peixoto ◽  
Giovanni Finoto Caramori ◽  
Maurício Jeomar Piotrowski ◽  
Krys Elly de Araújo Batista ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Metal Complexes ◽  
Human Body ◽  
Aqueous Media ◽  
Computational Perspective

Fluoride anions play important roles in the human body and environment. Thus, DFT calculations have been performed to design structures that can efficiently recognize this ion in aqueous media.

Functionalized calix[4]arene as a colorimetric dual sensor for Cu(ii) and cysteine in aqueous media: experimental and computational study

2017 ◽  
Vol 41 (21) ◽  
pp. 12541-12553 ◽  
Author(s):  
Madhuri Bhatt ◽  
Debdeep Maity ◽  
Vinayak Hingu ◽  
Eringathodi Suresh ◽  
Bishwajit Ganguly ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Metal Complex ◽  
Computational Study ◽  
Aqueous Media ◽  
Experimental Results ◽  
Naked Eye ◽  
Dual Sensor

The sensors developed detect Cu2+and the metal complex recognizes cysteine, detectable by the naked eye, and DFT calculations corroborate the experimental results.

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