Nazanin Taimoory

• PhD
• PostDoc Position at University of Windsor

The mechanism of the HQuin-BAM (1) catalyzed aza-Henry reaction between nitromethane and N-Boc-phenylaldimine was studied using density functional theory (DFT). Deprotonation of nitromethane by the catalyst was revealed to be the rate-limiting step, and C···C bond formation was found to be enantio-determining. The catalyst, in addition to acting as...

The aluminum ion battery (AIB) is a promising technology, but there is a lack of understanding of the desired nature of the batteries’ electrolytes. The ionic charge carriers in these batteries are not simply Al3+ ions but the anionic AlCl4− and Al2Cl7−, which form in the electrolyte. Using computational analysis, this study illustrates the effect...

Alkylating reagents based on thioimidazolium ionic liquids were synthesized and the influence of the anion on the alkylation reaction mechanism explored in detail using both experimental and computational methods. Thioimidazolium cations transfer alkyl substituents to nucleophiles, however the reaction rate was highly dependent on anion identity, d...

The interaction of four deep choline chloride-derived eutectic solvents (DESs) with both graphene nanoflakes (GNF) and its defective double-vacancy and Stone–Wales forms (DV-GNF and SW-GNF), was evaluated using density functional theory (DFT). The presence of defects increases the adsorption energy of DESs, following the order DES∩DV-GNF > DES∩SW-G...

Nitrogen doping manipulates the local electronic structure and enhances the binding of the surface with ions present in the electrolyte. This feature improves the device performance in various applications such as fuel cells, biosensors, electronic devices and high-capacity energy storage devices. In this study, we employ Density Functional Theory...

C-Ethyl-2-Methylresorcinarene (A), pyridine (B), and a set of ten carboxylic acids (Cn) associate to form A·B·Cn ternary assemblies with 1:1:1 stoichiometry, representing a useful class of ternary systems where the guest mediates complex formation between the host and a third component. Although individually weak in solution, the combined strength...

Hydrogen storage remains a largely unsolved problem facing the green energy revolution. One approach is physisorption on very high surface area materials incorporating metal atoms. Boron nitride nanotubes (BNNTs) are a promising material for this application as their behaviour is largely independent of the nanoscopic physical features providing a g...

Calcium ion batteries show promise as a high-density, next generation replacement for current lithium ion batteries. The precise chemical structure of the carbonate electrolyte solvent has a large impact on calcium battery efficacy. In this computational study, we have investigated the solvation behavior of calcium tetrafluoroborate in both neat ca...

This data file includes experimental details on how to make uncoated iron oxide nanoparticles using a green electrochemical method. It provides the raw data on the antibacterial activity of one of these formulations, and the full computational data and methodology used to generate that data, of several different magnetite clusters of specific spin...

Host–guest complexes of C-hexyl-2-bromoresorcinarene (BrC6) with twelve potential aromatic N-oxide guests were studied using single crystal X-ray diffraction analysis and ¹H NMR spectroscopy. In the solid state, of the nine obtained X-ray crystal structures, eight were consistent with the formation of BrC6-N-oxide endo complexes. The lone exception...

Experimental details, 1H NMR solution-data, X-ray crystallography experimental details and computational data.

In the present study, we investigate the adsorption characteristics of six different ionic liquids (ILs) on a fully-fluorinated graphene (fluorographene, FG) surface using electronic structure studies and associated analysis methods. A systematic comparison of differences in IL binding energies (ΔEb) with fluorographene, graphene and hexagonal boro...

Magnetite has shown some promise as a biomedical material and antibacterial agent; however the benefits are normally only realized when it is used in combination with other metals or drugs. Unfunctionalized magnetite may be a biocompatible alternative. This report discusses the synthesis and potent antibacterial activity, with low associated mammal...

The reaction between furans and maleimides has become increasingly a target of interest as its reversibility makes it a useful tool for applications ranging from self- healing materials, to self-immolative polymers, to hydrogels for cell culture and for the preparation of bone repair. However, most of these applications have relied on simple monosu...

Many autoimmune diseases, including multiple sclerosis (MS), rheumatoid arthritis (RA), and celiac disease (CD), arise from improper immune system recognition of self or benign peptides as threats. No autoimmune disease currently has a cure. Many treatments suppress the entire immune system to decrease symptom severity. The core molecular interacti...

Engineered hydrogels have been extensively used to direct cell function in 3D cell culture models, which are more representative of the native cellular microenvironment than conventional 2D cell culture. Previously, hyaluronan-furan and bis-maleimide polyethylene glycol hydrogels were synthesized via Diels-Alder chemistry at acidic pH, which did no...

Pyrophosphate (PPi) is a byproduct of DNA and RNA synthesis, and abnormal levels are indicative of disease. We report the high-affinity binding of PPi in water by N-alkyl ammonium resorcinarene chloride receptors. Experimental analysis using 1H and 31P NMR, isothermal titration calorimetry, mass spectrometry, and UV-vis spectroscopy all support exc...

Magnetite (Fe3O4) nanoparticles, are promising inorganic nanomaterials for future biomedical applications due to their low toxicity and unique magnetic properties. However, the synthesis of these particles can often be expensive, energy intensive, and non-scalable, requiring the addition of surfactants to stabilize the material to control the parti...

The role of cooperative effects arising from non-covalent attractive interactions as a vital factor governing stereoinduction in chiral H-bond catalyzed aza-Henry reactions is reported. Supporting this finding were density function theory (DFT) calculations which revealed a shape and size dependency existed between the catalyst and substrates that...

An efficient, versatile, and environmentally benign method for the synthesis of dithiocarbamates under solvent-free conditions is reported. The Michael addition of electron-deficient alkenes with alkyl or aryl amines and CS2 in the presence of OH/silica in a one-pot three-component reaction protocol gave the corresponding dithiocarbamates in good t...

An effective, facile, versatile and eco-friendly process for the preparation of dithiocarbamates under solvent-free conditions is reported. The reaction of alkyl amines, CS 2 and electron-deficient alkenes in the presence of KF/Al 2 O 3 in a one-pot three-component reaction protocol gave the corresponding dithiocarbamates in good to excellent yield...

KF/Al2O3 efficiently catalyzes N‐alkylation of heterocyclic, primary, and secondary amines and S‐alkylation of thiols with a variety of alkyl halides. The N‐alkylation and S‐alkylation adducts were produced in good to excellent yields and in short times.

Rapid and efficient condensation reactions of 2‐aminothiophenol and 2‐aminophenol with various aldehydes were carried out using I 2 in solvent‐free conditions with or without microwave irradiation to afford the corresponding 2‐substituted benzothiazole and benzoxazole derivatives in good to excellent yields.

KF/Al2O3 efficiently catalyzes aza-Michael addition of indole and 3-methylindole to a variety of electron-deficient conjugated alkenes such as α,β-unsaturated ketones, amides and nitriles. The N-alkylation adducts are produced in good to excellent yields and relatively in short times. The catalyst can be recycled for subsequent reactions without an...