New copper(II) µ-Alkoxo-µ-Carboxylato Double Bridged Complexes As Models for Active Site of Catechol Oxidase: Synthesis, Spectral Characterization and DFT Calculations

2021 ◽  
Author(s):  
Abhay K. Patel ◽  
Neetu Patel ◽  
Prof. R. N. Patel ◽  
Rajendrasinh N. Jadeja
Keyword(s):  
Dft Calculations ◽  
Active Site ◽  
Spectral Characterization ◽  
Catechol Oxidase

DFT exploration of active site motifs in methane hydroxylation by Ni-ZSM-5 zeolite

2018 ◽  
Vol 8 (22) ◽  
pp. 5875-5885 ◽  
Author(s):  
Muhammad Haris Mahyuddin ◽  
Kazunari Yoshizawa
Keyword(s):  
Dft Calculations ◽  
Active Site ◽  
Active Sites ◽  
Zeolite P

DFT calculations suggest [Ni2(μ-O)2]2+ and [Ni3(μ-O)3]2+ species as two possible active sites in methane hydroxylation by Ni-ZSM-5 zeolite. Both of them are predicted to activate methane and desorb the formed methanol with low activation and desorption energies.

Synthetic Models of the Active Site of Catechol Oxidase: Mechanistic Studies

ChemInform ◽  
2006 ◽  
Vol 37 (48) ◽  
Author(s):  
Iryna A. Koval ◽  
Patrick Gamez ◽  
Catherine Belle ◽  
Katalin Selmeczi ◽  
Jan Reedijk
Keyword(s):  
Active Site ◽  
Catechol Oxidase ◽  
Mechanistic Studies ◽  
Synthetic Models

Study of the structure–bioactivity relationship of three new pyridine Schiff bases: synthesis, spectral characterization, DFT calculations and biological assays

2018 ◽  
Vol 42 (11) ◽  
pp. 8851-8863 ◽  
Author(s):  
Alexander Carreño ◽  
César Zúñiga ◽  
Dayán Páez-Hernández ◽  
Manuel Gacitúa ◽  
Rubén Polanco ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Organic Synthesis ◽  
Schiff Bases ◽  
Biological Activities ◽  
Spectral Characterization ◽  
Biological Assays ◽  
Antifungal Properties ◽  
Relationship Of

Schiff bases exhibit a broad range of applications, including their use as catalysts, stabilizers, dyes, and intermediates in organic synthesis; and biological activities, such as antifungal properties.

Synthetic models of the active site of catechol oxidase: mechanistic studies

2006 ◽  
Vol 35 (9) ◽  
pp. 814 ◽  
Author(s):  
Iryna A. Koval ◽  
Patrick Gamez ◽  
Catherine Belle ◽  
Katalin Selmeczi ◽  
Jan Reedijk
Keyword(s):  
Active Site ◽  
Catechol Oxidase ◽  
Mechanistic Studies ◽  
Synthetic Models

scholarly journals Probing Active-Site Relocation in Cu/SSZ-13 SCR Catalysts during Hydrothermal Aging by In Situ EPR Spectroscopy, Kinetics Studies, and DFT Calculations

ACS Catalysis ◽  
2020 ◽  
Vol 10 (16) ◽  
pp. 9410-9419 ◽  
Author(s):  
Yani Zhang ◽  
Yue Peng ◽  
Junhua Li ◽  
Kyle Groden ◽  
Jean-Sabin McEwen ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Epr Spectroscopy ◽  
Active Site ◽  
Hydrothermal Aging ◽  
Kinetics Studies ◽  
Scr Catalysts

Influence of hydrogen spillover on Pt-decorated carbon nanocones for enhancing hydrogen storage capacity: A DFT mechanistic study

2018 ◽  
Vol 20 (32) ◽  
pp. 21194-21203 ◽  
Author(s):  
Nuttapon Yodsin ◽  
Chompoonut Rungnim ◽  
Vinich Promarak ◽  
Supawadee Namuangruk ◽  
Nawee Kungwan ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Hydrogen Storage ◽  
Active Site ◽  
Storage Capacity ◽  
Hydrogen Adsorption ◽  
Hydrogen Uptake ◽  
Mechanistic Study ◽  
Hydrogen Storage Capacity ◽  
Carbon Nanocones ◽  
Hydrogen Migration

The hydrogen adsorption on platinum (Pt)-decorated carbon nanocenes (CNCs) are investigated by DFT calculations. The Pt is an active site for hydrogen adsorption while curvature of CNC enhances hydrogen uptake via hydrogen migration/diffusion on the C–C surface.

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