A series of sulphonated NHC gold(I) complexes, with different steric bulk around the metal center, [1,3-bis(2,6-diisopropyl-4-sodium sulfonatophenyl)imidazol-2-ylidene] gold(I) chloro (C1), [1-(2,6-diisopropylphenyl)-3-(3-sodium sulfonatopropyl)imidazol-2-ylidene] gold(I) chloro (C2), [1-mesityl-3-(3-sodium sulfonatopropyl)imidazol-2-ylidene] gold(I) chloro (C3), [1-methyl-3-(3-sodium sulfonatopropyl)imidazol-2-ylidene] gold(I) chloro (C4) and [(3-sulfonatopropyl)imidazol-2-ylidene gold(I) chloro] (C5), have been studied in the hydration of phenylacetylene in aqueous media, resulting to be active and even recycled. 

All reactions were performed in water and water:methanol. Notably, except C1, there was no reaction with any of other complexes (C2-C5) in water. In contrast to these results, all the reactions carried out in water:methanol were positive. In order to explain the experimental results, we decided to study the reactivity of these complexes applying Density Functional Theories (DFT) methods. For this purpose, we considered complexes C1 and C5 as representative compounds taking into account that their structure and reactivity are completely different. Thus, C1 has two bulky substituents (2,6-diisopropyl-4-sodiumsulfonatopheny) attached to the nitrogen atoms, while C5 has a less bulky moiety as an alkyl chain (sulfonatopropyl). The 100% conversion of phenylacetylene to acetophenone was obtained after drastically different induction periods: 30 min for C1 and 100 h for C5. The DFT computational study support the experimental results showing that the alkyl chain folds generate a strong steric hindrance around the metal center causing a decrease of the catalytic effect.

In our accompanying communication (see ECSOC-19) we have hypothesized that in the ¹H NMR spectra of 1,2-disubstituted propanes with general formula C¹H₂¹(X)-C²H²(Y)-C³H³₃ may exist an anomeric effect. It was interesting to test our hypothesis on the PMR spectra of disubstituted methanes: Х-C¹H₂-Х (II) and Х-C¹H₂-Y (IV), the substances in which the classic gem-anomeric effect of other physical and chemical properties are most pronounced. For investigation were selected 13 «heteroatomcontaing» substituents Х (Y) [Х = Y = -Het(R)_m], for which we find a reliable spectral data. In these substituents, there is a simple chemical bond С¹-Het between substituent -Het(R)_m and methylene carbon atoms (С¹). On a similar principle selected number of trisubstituted methine compounds: CHX₃ (III) и X₂CH-Y (V).

The forming of di- (II) and trisubstituted (III) methanes considered as the result of three successive stages of hydrogen atoms substitution in a molecule of methane: СН₄ → СН₃Х (I) → СН₂Х₂ (II) → СНХ₃ (III). We analyzed the differencies (indicated as Δ_i = Δδ^Н,Х_i) of hydrogen atoms chemical shifts (δ^H) for each stage of substitution (called «transition») depending on the nature of the substituent Х: Δ₁, Δ₂ и Δ₃. For example, the first transition (Δ₁) - is a differential parameter equal to the difference between the parameter δ^H: Δ₁ = δ^H_СН3Х - δ^H_СН4. But the most informative was the second differential parameter (denoted as ΔΔ_i). It is equal to the difference between the two respective first differential parameters Δ_i. For example, for the second transition [СН₃Х (I) → СН₂Х₂ (II)] the parameter ΔΔ₂ is equal to Δ₂ - Δ₁, and for the third transition [СН₂Х₂ (II) → СНХ₃ (III)] parameter ΔΔ₃ = Δ₃ - Δ₁. We compared the relative values of all three second differential parameters (ΔΔ₁, ΔΔ₂ and ΔΔ₃) for each substituent Х, wherein the first parameter ΔΔ₁ taken as 100%.

All substituents Х (Y) divided into 2 groups. The first group consisted of 7 substituents, wherein heteroatom -Het is an element of the second period - nitrogen, oxygen or fluorine; second group consist of 6 substituents where -Het is an element of the third (fourth) periods, phosphorus, sulfur, chlorine, bromine, iodine. The first group includes next substituents: -N(CH₃)₂ (а), -NO₂ (b), -OH (c), -OCH₃ (d), -OC₂H₅ (D), -OC(O)CH₃ (e), F (f). The second group: -P(CH₃)₂ (g), -OP(O)(O-Alk)₂ (G), -S-Alk (h), Cl (j), Br (k), I(L). Compounds with similar substituents (II and III) considered separately from the compounds with different substituents (IV and V).

For compounds (II and III) with the same substituents X of first group (Het = N, O, F) was found fundamental differences from the compounds with the second group substituents. The values of the second transition parameters ΔΔ₂ for substituents X of the first group (Het = N, O, F) are less than 50%. A third transition parameters ΔΔ₃ values even fewer (35%). Conversely, all values ​​of the second transition parameters ΔΔ₂ for substituents X of the second group (Het = P, S, Cl, Br, I), much higher 50% (71% - 92%), as well as third transition parameters ΔΔ₃ (53% ÷ 76 %). Therefore, it was concluded that heteroatoms of second period N, O, F in di- СН₂Х₂ (II) and trisubstituted СНХ₃ (III) methane derivatives can interact with each other, which resulted in reduced of their total electronegativity. This effect resembles (or is) an anomeric effect in its broadt interpretation.

In the second part of communication we compared the experimental (δ^H_e) and calculated using the above data ΔΔ₂ and ΔΔ₂ (δ^H_с) the parameters δ^H for compounds with different substituents Х и Y (IV and V). For compounds with a first group substituents (Het = N, O, F) good agreement between the calculated (δ^H_с) and experimental (δ^H_е) parameters is found, and for the compounds of the second group of substituents (Het = P, S, Cl, Br, I) in most cases, we found a significant excess of the experimental (δ^H_е) parameters on the calculated ones (δ^H_c). This result, in our view, confirms our assumption of the existence of the anomeric effect for the first group substituents X, where (Het = N, O, F).

In previous works, reactivity of 3-nitropyridine acting as an electrophilic dienophile in polar Diels-Alder (P-DA) reactions with different dienes of increased has been theoretically studied using DFT methods observing that this aromatic heterocyclic system would suffer cycloadditions reaching isoquinoleine derivatives. The present DFT study establishes to continue with the computational calculation in this kind of systems, now using quinolines as dienes (azadienes) facing nitrofuran derivatives to get aza-compounds that can be used as precursors in organic chemical synthesis of biologically active molecules. Analysis of the DFT reactivity indices at the ground state of the reagents correctly explains the reactivity and regioseletivity of these P-DA reactions. Reaction mechanisms were also evaluated.

Pyrethroids have shown promising potential to induce apoptogenic signaling pathways in various cells. Therefore, present study on pyrethroids was designed to unlock better alternative agents against cancer disease. Different targets such as estrogen (PDB: 3ERT), androgens (PDB: 2PIT) & cervix (PDB: 3F81) cancer receptors were used in the study. Type 1 & type 2 pyrethroids were subjected to docking simulations using Maestro 9.2 version (Schrodinger’s LLC). Pyrethroids (Type 1 & type 2) docking studies have revealed varying glide score to cancer receptors. Resmethrin exhibited better binding interaction to estrogen (Glide Score: -7.32) & androgens (Glide Score: -7.47) while fluvalinate against cervix (Glide Score: -4.54) protein receptors. Decrease in glide score be evidence for greater bond stability with protein. Based on the current finding from docking studies, these preliminary results may act as effective precursor tool for development of pyrethroids as promising anticancer agents. However, furthermore experimental validation using in-vitro & in-vivo studies is needed to explore their therapeutic & toxic effects.

Hypertension is a multifactorial disease in which blood vessels are extensively exposed to a higher voltage than usual, this tension endures more strain on the heart leading to greater cardiac output to pump blood to the body. Hypertension is classified by the World Health Organization (WHO) as one of the main risk factors for disability and premature death in the world population. WHO has strengthened various health services around the world, listing the groups of basic medicines for high blood pressure such as: angiotensin-converting enzyme inhibitors, thiazide diuretics, beta blockers, long-acting calcium channel blockers, among other groups for drug treatment to the population with this condition. The discovery of new drugs with better activity and less toxicity for the treatment of Hypertension is a goal of the major importance. In this sense, theoretical models as QSAR can be useful to discover new drugs for hypertension treatment. For this reason, we developed a new multi-target-QSAR (mt-QSAR) model to discover new drugs. A public databases ChEMBL contain Big Data sets of multi-target assays of inhibitors of a group of receptors with special relevance in Hypertension was used. However, almost all the computational models known focus in only one target or receptor. In this work, Beta-2 adrenergic receptor, Adrenergic receptor beta, Type-1 angiotensin II receptor, Angiotensin-converting enzyme, Beta-adrenergic receptor, Cytochrome P450 11B2 and Renin were used as receptor inputs in the model. A Artificial Neural Network (ANN) is our statistical analysis. In that way, we used as input Topological Indices, in specific Wiener, Barabasi and Harary indices calculated by Dragon software. These operators quantify the deviations of the structure of one drug from the expected values for all drugs assayed in different boundary conditions such as type of receptor, type of assay, type of target, target mapping. Overall training performance was 90%. Overall Validation predictability performance was 90%.

Cultural history of nanominiaturization, computing, quantum computing and simulating is necessary to comprehend human character and place it in the whole of living beings. Ideas in the history of physics by Feynman, etc. are valued by the questions that generate. A series of questions, answers and hypothesis introduces the nature of the history of nanominiaturization, providing facts. Nanotechnology adds a third dimension to the periodic table of the elements. Thinking about computers was useful. It must do with learning computers possibilities and physics potential. Provisional conclusions follow. (1) Nature (space–time) is not classical but discrete; quantization is a different kind of mathematics. (2) Nanomaterials differ from conventional ones because of large surface-to-volume ratios and quantum effects. (3) Feynman predicted: (a) in the nanoworld, one has a lot of things that would happen that represent opportunities for design; (b) other way to simulate the probabilistic nature is by a computer, which itself be probabilistic. (4) Problems are temperature and isolation. (5) Advances exist in low-temperature materials and high-energy physics; promises, in superconductivity. (6) Computing possibilities tell people about computer rules and physics. (7) Philosophers work better if they are interested in the data that scientists unveil. (8) Researchers should not be afraid to transcend cultural boundaries in search for the truth.

Recently, the polymer pyrolysis method by means of acrylic acid and metal salts has been developed for prepatation of different metal oxides. The co-polymeric precursor compounds are schematically supposed to have metal ions attached by the ionic bonds to carboxylate ions in a polymeric chain or between the polymeric chains. This uniform distribution of metal ions and in the precursor favors the formation of uniformly distributed solid solution of the metallic oxides in the pyrolysis process. In this work, a trimetallic oxide as a pigment with high near-infrared (NIR) reflectance was synthesized by reaction of titanium butoxide with metal acetate (M = Mn, Ni, Ti) in acrylic acid via polymer pyrolysis method. The pigment properties of the oxide were investigated by X-ray diffraction (XRD), field-emission scanning electron microscopy (FESEM) and NIR diffuse reflectance spectroscopy (DRS).

Novel malonamic acid, hydrazide and amide were efficiently synthesized from the condensation of 3-NO₂ aniline with diethyl malonate. Also the synthesis of coumarins, azo coumarins. benzo coumarins, cinnamamide, and α:β-unsaturated acid, were achieved by the reaction of above synthesized compounds in a single step reaction in good to excellent yields. And these eight compounds were tested for their antibacterial activities with two bacteria E. coli and S. aureus. Compounds are showing slightly to moderate antibacterial activities against same bacteria's.

The aim of this study was to compare morphology, size and photocatalytic activity of magnetic Fe₃O₄ nanopowders synthesized by solvothermal method utilizing different sources of hydrolysis factor (ammonium acetate, urea and dodecyl amine) in various temperatures. Prepared magnetic nanostructures were characterized by FT-IR and DRS spectra and SEM images. Influence of different conditions of synthesize on morphology, size and photocatalytic activity of Fe₃O₄ nanopowders was investigated.

CuFe₂O₄ have been widely investigated and used in variety of applications such as magnetic material, anode material, catalyst, and so on, because of their attractive magnetic, electronic, thermal and catalytic properties.

Among methods to synthesize nanoferrites, the combustion synthesis is an easy, safe, rapid and economic method used to synthesise various oxides or to prepare multi-component ceramics. The process is based on a rapid redox reaction between a fuel (urea, citric acid, glycine, etc.) and oxidisers (generally metal nitrates), which starts under a moderated heating. This exothermic reaction can produce some fumes and/or a flame.

Applying surfactants, which are composed from molecules along with sol–gel method can improve the properties of the synthesized powders. In the presence of surfactant, surface tension of solution is reduced and this facilitates nucleation and formation of the new phases. The formation of reverse micelles in gel can be effective in controlling the particles growth and the distance between particles. It has been found that the surfactant prevents the agglomeration of the ferrite nanoparticles.

In this present study, the sol–gel auto-combustion method is applied for synthesizing the CuFe₂O₄/CTAB and CuFe₂O₄/SDS nanocomposite, using nickel nitrate, iron nitrate, ammonia, citric acid and CTAB and SDS as surfactant. The nanoparticles were characterized by XRD, SEM and FT-IR. Powder XRD analysis and FT-IR spectroscopy confirmed formation of CuFe₂O₄ spinel phase. SEM images show the effect of surfactants on morphology of nanoparticles.