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.

In-silico Docking, Synthesis, Structure Analysis, DFT Calculations and Energy Frameworks of Metal complexes to Regress Angiogenesis activity

2021 ◽  
pp. 132272
Author(s):  
Asha M. S ◽  
Zabiulla ◽  
Hussien Ahmed Khamees ◽  
Fares Hezam Al-Ostoot ◽  
Othbert Pinto ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Metal Complexes ◽  
Structure Analysis ◽  
In Silico ◽  
In Silico Docking

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 Predicted structure and selectivity of 3d transition metal complexes with glutamic N,N-bis(carboxymethyl) acid

2021 ◽  
Vol 45 (39) ◽  
pp. 18366-18378
Author(s):  
Fatima Mechachti ◽  
Salima Lakehal ◽  
Aicha Lakehal ◽  
Christophe Morell ◽  
Lynda Merzoud ◽  
...  
Keyword(s):  
Transition Metal ◽  
Dft Calculations ◽  
Metal Complexes ◽  
Transition Metal Complexes

Structure and selectivity of 3d transition metal complexes with glutamic N,N-bis(carboxymethyl) acid are analyzed and predicted from DFT calculations.

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.

Transformation of substituted cinnamic acids using l-cysteine metal complexes in aqueous media

2008 ◽  
Vol 41 (4) ◽  
pp. 429-432 ◽  
Author(s):  
Petra Moravčíková ◽  
Peter Fodran ◽  
Emil Kolek ◽  
Vlasta Brezová
Keyword(s):  
Metal Complexes ◽  
Aqueous Media ◽  
Cinnamic Acids
Sign in / Sign up

Export Citation Format

Share Document