A combined experimental and theoretical study on an ionic cobalt(III/II) complex with a Schiff base ligand

Polyhedron ◽  
2020 ◽  
Vol 182 ◽  
pp. 114432
Author(s):  
Kousik Ghosh ◽  
Tamal Dutta ◽  
Michael G.B. Drew ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Schiff Base Ligand ◽  
Theoretical Study

Theoretical study on the mechanism for the ESDPT process of asymmetric Schiff base ligand

2021 ◽  
Author(s):  
Zhengran Wang ◽  
Qiao Zhou ◽  
Bifa Cao ◽  
Bo Li ◽  
Lixia Zhu ◽  
...  
Keyword(s):  
Schiff Base ◽  
Schiff Base Ligand ◽  
Theoretical Study

scholarly journals Antituberculosis: Synthesis and theoretical study of New Schiff base ligand; 2,2'-{(5-amino-1,3-phenylene) bis[nitrilo(E)methylylidene]}dibenzene-1,4-diol

2020 ◽  
Vol 10 (5) ◽  
pp. 82-85
Author(s):  
Kamel Mokhnache ◽  
Salim Madani ◽  
Noureddine Charef
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Biological Activity ◽  
Schiff Base ◽  
Schiff Base Ligand ◽  
Theoretical Study ◽  
Biological Activities ◽  
Computer Software ◽  
Computer Aided ◽  
Drug Designing ◽  
Almost All

The ability to breathe and generate adenosine triphosphate is necessary to the persistence, physiology and pathogenesis of Mycobacterium tuberculosis that causes TuB. By doing a theoretical study of a chemical compound, Schiff Base 2,2'-{(5-amino-1,3-phenylene) bis[nitrilo(E)methylylidene]}dibenzene-1,4-diol, where almost all biological activities have been studied theoretically exploiting a computer software PASS (Prediction of Activity Spectra for Substance) for enhancing Computer Aided Drug Designing, as well as studying the class of toxicity in the human body by GUSAR software, which showed biological activity against the tuberculosis epidemic that killed many people, and a protocol was proposed for prepared and study of the properties of this compound. Keywords: GUSAR software, Synthesis, Schiff base, Tuberculosis, Toxicity, PASS prediction.

scholarly journals Catecholase-Like Activity and Theoretical Study in Solid State of a New Ru(III)-Schiff Base Complex

2021 ◽  
Vol 68 (1) ◽  
pp. 212-221
Author(s):  
Niladri Biswas ◽  
Sandeepta Saha ◽  
Ennio Zangrando ◽  
Antonio Frontera ◽  
Chirantan Roy Choudhury
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Schiff Base Ligand ◽  
Metal Ion ◽  
Theoretical Study ◽  
Schiff Base Complex ◽  
Aerobic Condition ◽  
Halogen Bonding ◽  
Molecular Formula ◽  
Charge Balance

A new ruthenium(III) complex of molecular formula [Ru(PPh3)Cl2(L)] (1) has been synthesized using the Schiff base ligand obtained from 5-chlorosalicylaldehyde and N,N-dimethylethylenediamine and characterized by FT-IR, UV-Vis, cyclic voltammetry and single crystal X-ray structural analysis. The metal ion exhibits a slightly distorted octahedral environment where the chelating Schiff base ligand contributes with its NNO donor set. The coordination geometry around the Ru(III) ion is completed by a PPh3 ligand and two chloride anions, and the charge balance is assured by the phenoxo oxygen of the Schiff base. With the aim to analyse the energy related to the halogen bonding interactions in solid state, a theoretical study has been performed on complex 1, by using the MEP and NCl plot computational tools. Furthermore, complex 1 shows catecholase-like activity in conversion of the model substrate 3,5-di-tert-butylcatechol (3,5-DTBC) to the corresponding 3,5-di-tert-butylquinone (3,5-DTBQ) under aerobic condition. The parameters regarding the enzymatic kinetics have been evaluated from the Lineweaver-Burk plot using the Michaelis-Menten approach of enzyme catalysis. A significant high T.O.N value (2.346 × 103 h–1) indicates that complex 1 has a very good catalytic efficiency towards 3,5-DTBC.

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