scholarly journals Taking the next step toward inert Mn2+ complexes of open-chain ligands: the case of the rigid PhDTA ligand

2018 ◽  
Vol 42 (10) ◽  
pp. 8001-8011 ◽  
Author(s):  
Kristof Pota ◽  
Zoltán Garda ◽  
Ferenc Krisztián Kálmán ◽  
José Luis Barriada ◽  
David Esteban-Gómez ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electrochemical Properties ◽  
Dissociation Kinetics ◽  
Open Chain ◽  
Equilibrium Dissociation

Equilibrium, dissociation kinetics, relaxometric and electrochemical properties of the [Mn(PhDTA)]2− complex were investigated and the structure of the [Mn(PhDTA)]2− complex was studied by using DFT calculations.

Anionic ribose related species explored through PES experiments, DFT calculations, and through comparison with anionic fructose species

2017 ◽  
Vol 19 (42) ◽  
pp. 28950-28962 ◽  
Author(s):  
Zhen Zeng ◽  
Elliot R. Bernstein
Keyword(s):  
Dft Calculations ◽  
Related Species ◽  
Open Chain

Generation of (ribose-H)− is dependent on deposition substrates, while generation of two types of (ribose-H2O)− isomers (open chain) is not.

scholarly journals Isoxazolium N-ylides and 1-oxa-5-azahexa-1,3,5-trienes on the way from isoxazoles to 2H-1,3-oxazines

2014 ◽  
Vol 10 ◽  
pp. 1896-1905 ◽  
Author(s):  
Alexander F Khlebnikov ◽  
Mikhail S Novikov ◽  
Yelizaveta G Gorbunova ◽  
Ekaterina E Galenko ◽  
Kirill I Mikhailov ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Experimental Studies ◽  
Diazo Compounds ◽  
Stationary Points ◽  
Reaction Intermediates ◽  
Reaction Conditions ◽  
Open Chain ◽  
Isoxazole Ring ◽  
Diazo Esters ◽  
Probable Reaction

Theoretical and experimental studies of the reaction of isoxazoles with diazo compounds show that the formation of 2H-1,3-oxazines proceeds via the formation of (3Z)-1-oxa-5-azahexa-1,3,5-trienes which undergo a 6π-cyclization. The stationary points corresponding to the probable reaction intermediates, isoxazolium N-ylides, were located by DFT calculations at the B3LYP/6-31G(d) level only for derivatives without a substituent in position 3 of the isoxazole ring. These isoxazolium N-ylides are thermodynamically and kinetically very unstable. According to the calculations and experimental results 2H-1,3-oxazines are usually more thermodynamically stable than the corresponding open-chain isomers, (3Z)-1-oxa-5-azahexa-1,3,5-trienes. The exception are oxaazahexatrienes derived from 5-alkoxyisoxazoles, which are thermodynamically more stable than the corresponding 2H-1,3-oxazines. Therefore, the reaction of diazo esters with 5-alkoxyisoxazoles is a good approach to 1,4-di(alkoxycarbonyl)-2-azabuta-1,3-dienes. The reaction conditions for the preparation of aryl- and halogen-substituted 2H-1,3-oxazines and 1,4-di(alkoxycarbonyl)-2-azabuta-1,3-dienes from isoxazoles were investigated.

scholarly journals Tuning the Electrochemical Properties of Organic Battery Cathode Materials: Insights from Evolutionary Algorithm DFT Calculations

ChemSusChem ◽  
2020 ◽  
Vol 13 (9) ◽  
pp. 2402-2409 ◽  
Author(s):  
Rodrigo P. Carvalho ◽  
Cleber F. N. Marchiori ◽  
Daniel Brandell ◽  
C. Moyses Araujo
Keyword(s):  
Dft Calculations ◽  
Electrochemical Properties ◽  
Evolutionary Algorithm ◽  
Cathode Materials

Push-pull type Co(III)corroles: Synthesis, electronic structure and electrochemical catalysis

2021 ◽  
pp. A-I
Author(s):  
Yingjie Niu ◽  
Weihua Zhu ◽  
John Mack ◽  
Nadine Dubazana ◽  
Tebello Nyokong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Electrochemical Properties ◽  
Rational Design ◽  
Structure Property ◽  
Electrochemical Catalysis ◽  
Highly Efficient ◽  
Structure Property Relationships ◽  
Td Dft ◽  
Push And Pull

The rational design and preparation of three A2B type Co(III)triarylcorroles with push- and pull-substituents are reported. The structure-property relationships were identified by comparing their optically spectroscopic and electrochemical properties to trends predicted in DFT and TD-DFT calculations. The results demonstrate that the Co(III)triarylcorroles are highly efficient catalysts for electrocatalyzed hydrogen evolutions (HERs) and oxygen reductions (ORRs), and that their reactivity can be modulated by changing the meso-B-substituent of the Co(III)Corroles.

Fe2 and Fe4 Clusters Encapsulated in Vacant Polyoxotungstates: Hydrothermal Synthesis, Magnetic and Electrochemical Properties, and DFT Calculations

2008 ◽  
Vol 14 (10) ◽  
pp. 3189-3199 ◽  
Author(s):  
Céline Pichon ◽  
Anne Dolbecq ◽  
Pierre Mialane ◽  
Jérôme Marrot ◽  
Eric Rivière ◽  
...  
Keyword(s):  
Hydrothermal Synthesis ◽  
Dft Calculations ◽  
Electrochemical Properties

Photophysical and electrochemical properties of two trans-A2B-corroles: differences between phenyl or pyrenyl groups at the meso-10 position

2020 ◽  
Vol 22 (29) ◽  
pp. 16965-16977 ◽  
Author(s):  
Thiago V. Acunha ◽  
Henrique F. V. Victória ◽  
Klaus Krambrock ◽  
Amanda C. Marques ◽  
Luiz Antônio S. Costa ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electrochemical Properties ◽  
Photophysical Properties ◽  
Electrochemical Analysis ◽  
Molecular Structures ◽  
Td Dft

The photophysical properties of two meso–trans-A2B-type corroles containing phenyl or pyrenyl units were reported in this study. TD-DFT calculations and electrochemical analysis were conducted to better understand the corrole molecular structures.

Ruthenium(II) complexes of azoimine and α-diimine ligands: synthesis, spectroscopic and electrochemical properties, crystal structures and DFT calculations

2016 ◽  
Vol 41 (7) ◽  
pp. 795-805 ◽  
Author(s):  
Mousa Al-Noaimi ◽  
Ismail I. Fasfous ◽  
Firas F. Awwadi ◽  
Deeb Taher ◽  
Abdallah Alfayyoumi ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electrochemical Properties ◽  
Crystal Structures ◽  
Diimine Ligands
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