Phosphatase Mimicking Activity of Two Zinc(II) Schiff Base Complexes with Zn2 O2  Cores: NBO Analysis and MEP Calculation to Estimate Non-Covalent Interactions

2017 ◽  
Vol 2 (22) ◽  
pp. 6286-6295 ◽  
Author(s):  
Tanmoy Basak ◽  
Anik Bhattacharyya ◽  
Mithun Das ◽  
Klaus Harms ◽  
Antonio Bauzá ◽  
...  
Keyword(s):  
Schiff Base ◽  
Nbo Analysis ◽  
Schiff Base Complexes ◽  
Non Covalent Interactions ◽  
Covalent Interactions

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.

Syntheses and non-covalent interactions of naphthalene-bearing Schiff base complexes of Zn(II), Co(III), Cu(II) and V(IV): Selective detection of Zn(II)

Polyhedron ◽  
2016 ◽  
Vol 117 ◽  
pp. 834-846 ◽  
Author(s):  
Barnali Naskar ◽  
Ritwik Modak ◽  
Dilip K. Maiti ◽  
Sushil Kumar Mandal ◽  
Jayanta Kumar Biswas ◽  
...  
Keyword(s):  
Schiff Base ◽  
Schiff Base Complexes ◽  
Selective Detection ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Exploration of CH⋯π interactions involving the π-system of pseudohalide coligands in metal complexes of a Schiff-base ligand

CrystEngComm ◽  
2015 ◽  
Vol 17 (25) ◽  
pp. 4680-4690 ◽  
Author(s):  
Prateeti Chakraborty ◽  
Suranjana Purkait ◽  
Sandip Mondal ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
...  
Keyword(s):  
Schiff Base ◽  
Metal Complexes ◽  
Schiff Base Ligand ◽  
Self Assembly ◽  
The Self ◽  
Schiff Base Complexes ◽  
Π Interactions ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The role of non-covalent interactions in the self-assembly of Schiff-base complexes of ZnII, CuII and NiII has been investigated experimentally and theoretically with especial attention to unconventional C–H⋯π interactions involving pseudohalide coligands.

Diastereomeric Ni(II) Schiff-base cysteine derivatives: non-covalent interactions and redox activity

2021 ◽  
pp. 138537
Author(s):  
Oleg A. Levitskiy ◽  
Olga I. Aglamazova ◽  
Alena V. Dmitrieva ◽  
Tatiana V. Magdesieva
Keyword(s):  
Schiff Base ◽  
Redox Activity ◽  
Non Covalent Interactions ◽  
Covalent Interactions

scholarly journals Ability of B12N12 fullerènes like nano-cage for sensing and improving the antioxidant activity of juglone and its derivative: DFT investigation

2021 ◽  
Author(s):  
Vincent de Paul Zoua ◽  
Aymard Fouegue ◽  
Désiré Mama ◽  
Julius Ghogomu ◽  
Rahman Abdoul Ntieche
Keyword(s):  
Gas Phase ◽  
Density Functional ◽  
Nbo Analysis ◽  
Hydrogen Atom Transfer ◽  
Carbonyl Groups ◽  
Functional Theory ◽  
Non Covalent Interactions ◽  
A Charge ◽  
Covalent Interactions ◽  
Theoretical Results

Density functional theory (DFT) calculations were adopted in this work to investigate the ability of the B12N12 fullerene like nano-cage for sensing juglone (Jug) and one of its derivative (Jug-OH) using DFT based methods in gas phase, pentyl ethanoate (PE) and water. Results showed that B12N12 is able to adsorbed Jug preferentially by binding to one of the O-atom of its carbonyl groups. Based on NBO analysis, a charge transfer from the oxygen atoms of Jug and Jug-OH to the anti-bonding orbital of B was revealed. QTAIM analysis showed that the B12N12-Jug and B12N12-Jug-OH complexes are stabilized by a partially covalent B-O bond in addition to attractive non covalent interactions. The ability of Jug, Jug-OH as well as their complexes A and A-OH to scavenge radicals has been investigated via the usual hydrogen atom transfer (HAT) mechanism in the three media of study previously stated. Theoretical results revealed that in PE and water, the complexes are better antioxidant than Jug and Jug-OH. These results provide fundamental knowledge for the development of new antioxidant delivery careers.

scholarly journals Syntheses, Structures, and Catalytic Hydrocarbon Oxidation Properties of N-Heterocycle-Sulfonated Schiff Base Copper(II) Complexes

Inorganics ◽  
2019 ◽  
Vol 7 (2) ◽  
pp. 17 ◽  
Author(s):  
Susanta Hazra ◽  
Bruno G. M. Rocha ◽  
M. Fátima C. Guedes da Silva ◽  
Anirban Karmakar ◽  
Armando J. L. Pombeiro
Keyword(s):  
Schiff Base ◽  
Catalytic Reactions ◽  
Benzenesulfonic Acid ◽  
Double Chain ◽  
Mild Conditions ◽  
Polymeric Networks ◽  
1D Chain ◽  
Non Covalent Interactions ◽  
Oxidation Properties ◽  
Covalent Interactions

Reaction of the o-[(o-hydroxyphenyl)methylideneamino]benzenesulfonic acid (H2L) (1) with CuCl2·2H2O in the presence of pyridine (py) leads to [Cu(L)(py)(EtOH)] (2) which, upon further reaction with 2,2’-bipyridine (bipy), pyrazine (pyr), or piperazine (pip), forms [Cu(L)(bipy)]·MeOH (3), [Cu2(L)2(μ-pyr)(MeOH)2] (4), or [Cu2(L)2(μ-pip)(MeOH)2] (5), respectively. The Schiff base (1) and the metal complexes (2–5) are stabilized by a number of non-covalent interactions to form interesting H-bonded multidimensional polymeric networks (except 3), such as zigzag 1D chain (in 1), linear 1D chain (in 2), hacksaw double chain 1D (in 4) and 2D motifs (in 5). These copper(II) complexes (2–5) catalyze the peroxidative oxidation of cyclic hydrocarbons (cyclooctane, cyclohexane, and cyclohexene) to the corresponding products (alcohol and ketone from alkane; alcohols, ketone, and epoxide from alkene), under mild conditions. For the oxidation of cyclooctane with hydrogen peroxide as oxidant, used as a model reaction, the best yields were generally achieved for complex 3 in the absence of any promoter (20%) or in the presence of py or HNO3 (26% or 30%, respectively), whereas 2 displayed the highest catalytic activity in the presence of HNO3 (35%). While the catalytic reactions were significantly faster with py, the best product yields were achieved with the acidic additive.

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