Potentiometric, Thermodynamics and DFT Calculations of Some Metal(II)-Schiff Base Complexes Formed in Solution.

2020 ◽  
pp. 3891-3913 ◽  
Author(s):  
Kareem A. Asla ◽  
Keyword(s):  
Schiff Base ◽  
Dft Calculations ◽  
Schiff Base Complexes

Reactions of a series of ZnL, CuL and NiL Schiff base and non-Schiff base complexes with MCl2 salts (M = Cu, Ni, Mn): syntheses, structures, magnetic properties and DFT calculations

2018 ◽  
Vol 42 (5) ◽  
pp. 3683-3691 ◽  
Author(s):  
Jean-Pierre Costes ◽  
Carine Duhayon ◽  
Laure Vendier ◽  
Antonio J. Mota
Keyword(s):  
Magnetic Properties ◽  
Schiff Base ◽  
Dft Calculations ◽  
Antiferromagnetic Interaction ◽  
Schiff Base Complexes ◽  
Weak Antiferromagnetic Interaction

DFT calculations demonstrate that the weak antiferromagnetic interaction in the highly non-symmetric diphenoxo Cu–Cu bridge results from two antagonistic bridging pathways

scholarly journals Hydrogen bond mediated intermolecular magnetic coupling in mononuclear high spin iron(iii) Schiff base complexes: synthesis, structure and magnetic study with theoretical insight

RSC Advances ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 3315-3323
Author(s):  
Tanmoy Basak ◽  
Carlos J. Gómez-García ◽  
Rosa M. Gomila ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Hydrogen Bond ◽  
Schiff Base ◽  
Dft Calculations ◽  
High Spin ◽  
Magnetic Coupling ◽  
Schiff Base Complexes ◽  
Magnetic Interactions ◽  
Mononuclear Iron ◽  
Theoretical Insight ◽  
High Spin Iron

H-Bond mediated magnetic interactions in mononuclear iron(iii) Schiff base complexes were studied experimentally and validated by using DFT calculations.

Syntheses, crystal structures and density functional theory investigations of copper(ii) complexes bearing tridentate Schiff base ligands derived from 8-aminoquinoline

CrystEngComm ◽  
2015 ◽  
Vol 17 (30) ◽  
pp. 5664-5671 ◽  
Author(s):  
Prasanta Kumar Bhaumik ◽  
Antonio Bauzá ◽  
Michael G. B. Drew ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Density Functional ◽  
Schiff Base Complexes ◽  
Schiff Base Ligands ◽  
Functional Theory ◽  
Tridentate Schiff Base

Three copper(ii) Schiff base complexes have been synthesized and characterized. Supramolecular assemblies in the solid state are analyzed by DFT calculations.

A combined experimental and computational study of supramolecular assemblies in ternary copper(ii) complexes with a tetradentate N4donor Schiff base and halides

RSC Advances ◽  
2014 ◽  
Vol 4 (102) ◽  
pp. 58643-58651 ◽  
Author(s):  
Anik Bhattacharyya ◽  
Prasanta Kumar Bhaumik ◽  
Antonio Bauzá ◽  
Partha Pratim Jana ◽  
Antonio Frontera ◽  
...  
Keyword(s):  
Schiff Base ◽  
Dft Calculations ◽  
Computational Study ◽  
Supramolecular Assemblies ◽  
Schiff Base Complexes ◽  
Molecular Networks ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Three new copper(ii) Schiff base complexes have been prepared and characterized. DFT calculations were employed to estimate the contribution of different non-covalent interactions in the extended supra-molecular networks.

scholarly journals Analysis of energies of halogen and hydrogen bonding interactions in the solid state structures of vanadyl Schiff base complexes

RSC Advances ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 4789-4796 ◽  
Author(s):  
Snehasish Thakur ◽  
Michael G. B. Drew ◽  
Antonio Franconetti ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Hydrogen Bonding ◽  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Schiff Base Complexes ◽  
Supramolecular Interactions ◽  
Computational Tool ◽  
Hydrogen Bonding Interactions ◽  
Solid State Structures

Four vanadyl Schiff base complexes have been prepared and characterized. Energies of supramolecular interactions in complexes 1, 2 and 3 were estimated using DFT calculations, and further corroborated with NCI plot index computational tool.

DFT study on the redox behavior of two dioxovanadium(v) complexes with N2O donor Schiff base ligands and their use in catalytic oxidation of ortho-aminophenol

2019 ◽  
Vol 43 (47) ◽  
pp. 18747-18759 ◽  
Author(s):  
Snehasish Thakur ◽  
Snehasis Banerjee ◽  
Saurabh Das ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Dft Calculations ◽  
Catalytic Oxidation ◽  
Catalytic Efficiency ◽  
Solution Phase ◽  
Schiff Base Complexes ◽  
Dft Study ◽  
Redox Behavior ◽  
Schiff Base Ligands

Solution phase redox behavior of two vanadium(v) Schiff base complexes was checked. The results agree well with DFT calculations. Both complexes exhibited good catalytic efficiency for the conversion of o-aminophenol to 2-aminophenoxazine-3-one.

Sign in / Sign up

Export Citation Format

Share Document