A5065097151- Advanced Chemical Physics Studies
- Metal-Organic Frameworks: Synthesis and Applications
- Chemical Reaction Mechanisms
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Synthesis and characterization of novel inorganic/organometallic compounds
- Synthesis and biological activity
- Synthesis and Characterization of Heterocyclic Compounds
- Synthesis and Biological Evaluation
- Carbon Nanotubes in Composites
- Catalytic Processes in Materials Science
- Organometallic Compounds Synthesis and Characterization
- Crystallography and molecular interactions
- Organometallic Complex Synthesis and Catalysis
- Carbon dioxide utilization in catalysis
- Covalent Organic Framework Applications
- Synthesis and Reactivity of Heterocycles
- Crystal structures of chemical compounds
- Metal complexes synthesis and properties
- Free Radicals and Antioxidants
- Nanomaterials for catalytic reactions
- Industrial Gas Emission Control
- Phytochemicals and Antioxidant Activities
- Ionic liquids properties and applications
- Multicomponent Synthesis of Heterocycles
Tunis El Manar University
2008-2021
Tunis University
1997-2021
Character
2020
John Wiley & Sons (United States)
2018
University of Michigan
2018
Institute for Molecular Science
2018
Philipps University of Marburg
2018
Laboratoire de Chimie Théorique
2015-2018
Université Toulouse III - Paul Sabatier
1997
In order to identify potential new drugs classified as alpha-Glucosidase inhibitors (AGIs), we used quantum chemical descriptors and QSAR modeling predict the biological activity of triazole derivatives AGIs.
In this article, the Lewis acidic character within a series of Zn‐Sal(ph)en complexes is reviewed and revisited. Besides traditional analyses found in literature, conceptual density functional theory descriptors are used to assess character. Using these tools, we highlight how nature bridging diamine linker Schiff base ligand controls feature mainly responsible coordination geometry complexes. This behavior addressed first by application usual dual descriptor prototypical complex, namely...
The aim of this paper is studying the encapsulation effect carbon nanotubes (CNTs ) on stabilizing process titanium dioxide molecule dimers (TiO2)2. First, a theoretical study was performed concerning guest species that are various dimers. Five structures were treated as following: i) Cis (C) or ii)Trans (T) relatively to square shaped fragment Ti2O2, iii) mixed Tetrahedral/Pyramidal (T/P) disposition while two atoms sharing three oxygen atoms, and finally not bonded in iv) parallel (P) v)...
In search for future good adsorbents CO2 capture, a nitrogen-rich triazole-type Metal–Organic Framework (MOF) is proposed based on the rational design and theoretical molecular simulations. The structure of MOF, named Zinc Triazolate (ZTF), obtained by replacing amine-organic linker MAF-66 triazole, its structural parameters are deduced. We used grand-canonical Monte Carlo (GCMC) simulations generic classical force fields to correctly predict adsorption isotherms H2O. For water in ZTF,...
A new Zn-N4 -Schiff base L=((±)-trans-N,N'-Bis(2-aminobenzylidene)-1,2-diaminocyclohexane) complex was synthesized and fully characterized, showing an unexpected self-assembled double-stranded helicate structure. The X-ray crystal analysis of the Zn2 L2 ((C40 H44 N8 ,CH2 Cl2 , a=14.2375(3) Å, b=16.7976(4) c=16.1613(4) monoclinic, P21 /n, Z=4) shows a centrosymmetrical structure in which zinc atoms are distorted tetrahedral environments, revealing M- (R, R) left-handed helicity its asymmetric...
The CuX and Cu2X series (X = O, S, Se, Te, Po) have been investigated using a standard pseudopotential correlation-corrected for copper. Using the latter leads to cheaper but nevertheless accurate results in comparison high-level ab initio methods. spectroscopic parameters also compare favorably with available experimental data. These calculations constitute first theoretical study of CunTe CunPo (n 1, 2). Trends structural energetic properties whole are discussed, particular d10−d10...
Four new zinc(II) complexes of the type [ZnCl2(n-Bu3PE)2] (E=O (1), S (2), Se (3), or Te (4)) have been synthesized from chloride and ligands n-Bu3PE giving yields 56–88%. The adducts were characterized by multinuclear (31P, 13C, 77Se) NMR, conductivity, IR spectroscopy X-ray analyses. Zinc 1–4 are compriseS two coordinated to metal center in a distorted tetrahedral arrangement. P=E bond lengths 1.497(7) (E=O), 2.000(4) (E=S), 2.178(2) Å (E=Se) these slightly elongated compared those free...
Using a first-principle methodology, we investigate the stable structures of nonreactive and reactive clusters formed between Zn2+–triazoles ([Zn2+-Tz]) CO2 and/or H2O. In sum, characterized two modes bonding [Zn2+-Tz] with CO2/H2O: interaction is established through (i) covalent bond Zn2+ oxygen atoms or H2O (ii) hydrogen bonds N–H C–H CO2, N–H···O. We also identified intramolecular proton transfer processes induced by complexation. Indeed, water drastically changes shape energy profiles...
Current knowledge about Chagas disease, the potentially life-threatening illness caused by protozoan parasite (Trypanosoma cruzi), has led to development of new drugs and understanding their mode action. The Conceptual Density-Functional Theory was applied determine active center sites trypanocidal compounds, extended Molecular Docking analysis identify most favorable ligand conformation when bound site cruzain. Results such as CHELPG charges, Fukui function, MESP, are reported discussed in...
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