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Physchem, Volume 4, Issue 1 (March 2024) – 7 articles

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15 pages, 3798 KiB  
Article
Ground-State Tautomerism and Excited-State Proton Transfer in 7-Hydroxy-4-methyl-8-((phenylimino)methyl)-2H-chromen-2-one as a Potential Proton Crane
by Daniela Nedeltcheva-Antonova and Liudmil Antonov
Physchem 2024, 4(1), 91-105; https://0-doi-org.brum.beds.ac.uk/10.3390/physchem4010007 - 11 Mar 2024
Cited by 2 | Viewed by 889
Abstract
The tautomerism in the title compound as a potential long-range proton transfer (PT) switch has been studied by using the DFT and TD-DFT approaches. The data show that in aprotic solvents, the enol tautomer dominates, while the increase in the content of the [...] Read more.
The tautomerism in the title compound as a potential long-range proton transfer (PT) switch has been studied by using the DFT and TD-DFT approaches. The data show that in aprotic solvents, the enol tautomer dominates, while the increase in the content of the keto tautomer (short-range PT) rises as a function of polarity of the solvent. In ethanol, due to specific solute–solvent stabilization through intermolecular hydrogen bonding, a substantial amount of the keto forms exists in solution. The irradiation leads to two competitive processes in the excited state, namely ESIPT and trans/cis isomerization around the azomethine bond as in other structurally similar Schiff bases. The studied compound is not suitable for bistable tautomeric switching, where long-range PT occurs, due to the difficult enolization of the coumarin carbonyl group. Full article
(This article belongs to the Section Experimental and Computational Spectroscopy)
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13 pages, 2205 KiB  
Article
Effect of Molecular Architecture of Surface-Active Organosilicon Macromers on Their Colloidal Properties in Relation to Heterophasic Radical Polymerization of Styrene and Methyl Methacrylate
by Valeriy Borisovich Gostenin, Anton Mikhailovich Shulgin, Irina Sergeevna Shikhovtseva, Alexandra Alexandrovna Kalinina, Inessa Alexandrovna Gritskova and Vitaliy Pavlovich Zubov
Physchem 2024, 4(1), 78-90; https://0-doi-org.brum.beds.ac.uk/10.3390/physchem4010006 - 23 Feb 2024
Viewed by 644
Abstract
The effects of the molecular architecture of water-insoluble organosilicon polymerizable surfactant macromers (SAMs) on their colloidal-chemical characteristics and on their efficiency in heterophase radical polymerization of styrene and methyl methacrylate were studied. It was shown that despite considerable differences in the structure of [...] Read more.
The effects of the molecular architecture of water-insoluble organosilicon polymerizable surfactant macromers (SAMs) on their colloidal-chemical characteristics and on their efficiency in heterophase radical polymerization of styrene and methyl methacrylate were studied. It was shown that despite considerable differences in the structure of three synthesized oligomers (linear α,ω-dipropylmethacrylatepolydimethylsiloxane with a number of repeated siloxane units n = 20—l-SAM; branched γ-methacryloxypropyl containing dimethylsiloxane oligomer—b-SAM; and “spherical” oligo-(γ-methacryloxypropyl)silsesquioxane—s-SAM), the colloidal-chemical characteristics (interfacial tension, layer thickness, adsorption, etc.) were rather similar. In particular, they all form “thick” multimolecular adsorption layers on the toluene–water interphase. All three SAMs were shown to act as effective colloidal stabilizers in heterophase radical polymerization of styrene and methyl methacrylate, which resulted in one-step preparation of large (0.5–1.5 µm) polymer particles with narrow particle size distribution. The obtained results are consistent with the published data on the use of water-insoluble polymerizable oligomers of various chemical structures on the heterophase radical polymerization. The use of these colloidal stabilizers may be considered as an effective way to obtain stable suspensions with large particles and narrow particle size distribution. Full article
(This article belongs to the Section Surface Science)
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17 pages, 11418 KiB  
Article
Synthesis of Periclase Phase (MgO) from Colloidal Cassava Starch Suspension, Dual Application: Cr(III) Removal and Pigment Reuse
by Nayara Balaba, Julia de O. Primo, Anne R. Sotiles, Silvia Jaerger, Dienifer F. L. Horsth, Carla Bittencourt and Fauze J. Anaissi
Physchem 2024, 4(1), 61-77; https://0-doi-org.brum.beds.ac.uk/10.3390/physchem4010005 - 4 Feb 2024
Viewed by 809
Abstract
This study aimed to synthesize magnesium oxide (MgO) using a colloidal starch method for two primary purposes: the removal of chromium (III) ions from synthetic wastewater and the subsequent use of the chromium-containing material as synthetic inorganic pigments (SIPs) in commercial paints. The [...] Read more.
This study aimed to synthesize magnesium oxide (MgO) using a colloidal starch method for two primary purposes: the removal of chromium (III) ions from synthetic wastewater and the subsequent use of the chromium-containing material as synthetic inorganic pigments (SIPs) in commercial paints. The synthesis used to obtain the oxide (St-MgO) is a promising method for using plants, such as cassava, as green fuels due to their abundance, low cost, and non-toxicity. With this, the oxide showed greater porosity and alkalinity, compared to commercial magnesium oxide (Cm-MgO). The MgO samples were subjected to structural characterization using XRD and FTIR, surface area and pore volume study by B.E.T. and SEM, and chemical composition by ICP-OES and thermogravimetric analysis (TGA). The crystalline periclase phase was identified for both samples, but the brucite phase was shown to be a secondary phase for the commercial sample. After the removal of chromium ions, the brucite crystalline phase became the majority phase for the samples, regardless of the concentration of ions removed. The pigments were characterized by color measurements and discussed in terms of colorimetric parameters using the CIELab method and electron spectroscopy (VIS-NIR). This study also evaluated the colorimetric stability of green pigments in aggressive environments (acidic and alkaline) over a 240 h exposure period, demonstrating minimal color difference. This study aims to develop materials for the decontamination of wastewater containing chromium and its reuse as a synthetic inorganic pigment, using an innovative and sustainable synthesis method. Full article
(This article belongs to the Section Solid-State Chemistry and Physics)
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18 pages, 4184 KiB  
Article
Atomistic Modeling of Spinel Oxide Particle Shapes and Reshaping under OER Conditions
by Öyküm N. Avcı, Luca Sementa and Alessandro Fortunelli
Physchem 2024, 4(1), 43-60; https://0-doi-org.brum.beds.ac.uk/10.3390/physchem4010004 - 10 Jan 2024
Viewed by 1052
Abstract
The surface configurations of the low-index facets of a set of spinel oxides are investigated using DFT+U calculations to derive surface energies and predict equilibrium nanoparticle shapes via the Wulff construction. Two very different conditions are investigated, corresponding to application either in heterogeneous [...] Read more.
The surface configurations of the low-index facets of a set of spinel oxides are investigated using DFT+U calculations to derive surface energies and predict equilibrium nanoparticle shapes via the Wulff construction. Two very different conditions are investigated, corresponding to application either in heterogeneous catalysis or in electrocatalysis. First, the bare stoichiometric surfaces of NiFe2O4, CoFe2O4, NiCo2O4, and ZnCo2O4 spinels are studied to model their use as high-temperature oxidation catalysts. Second, focusing attention on the electrochemical oxygen evolution reaction (OER) and on the CoFe2O4 inverse spinel as the most promising OER catalyst, we generate surface configurations by adsorbing OER intermediates and, in an innovative study, we recalculate surface energies taking into account adsorption and environmental conditions, i.e., applied electrode potential and O2 pressure. We predict that under OER operating conditions, (111) facets are dominant in CoFe2O4 nanoparticle shapes, in fair agreement with microscopy measurements. Importantly, in the OER case, we predict a strong dependence of nanoparticle shape upon O2 pressure. Increasing O2 pressure increases the size of the higher-index (111) and (110) facets at the expense of the (001) more catalytically active facet, whereas the opposite occurs at low O2 pressure. These predictions should be experimentally verifiable and help define the optimal OER operative conditions. Full article
(This article belongs to the Section Theoretical and Computational Chemistry)
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18 pages, 2733 KiB  
Article
X-ray and Nuclear Spectroscopies to Reveal the Element-Specific Oxidation States and Electronic Spin States for Nanoparticulated Manganese Cyanidoferrates and Analogs
by Hongxin Wang, Songping D. Huang, Anthony T. Young, Stephen P. Cramer, Yoshitaka Yoda and Lei Li
Physchem 2024, 4(1), 25-42; https://0-doi-org.brum.beds.ac.uk/10.3390/physchem4010003 - 25 Dec 2023
Viewed by 858
Abstract
In this publication, the potential non-gadolinium magnetic resonant imaging agent—nanoparticulate K2Mn[Fe(CN)6]—its comparison sample KFe[Co(CN)6], as well as their reference samples were measured and analyzed using Mn, Co and Fe L-edge X-ray absorption spectroscopy (L XAS). From the [...] Read more.
In this publication, the potential non-gadolinium magnetic resonant imaging agent—nanoparticulate K2Mn[Fe(CN)6]—its comparison sample KFe[Co(CN)6], as well as their reference samples were measured and analyzed using Mn, Co and Fe L-edge X-ray absorption spectroscopy (L XAS). From the information obtained, we conclude that K2Mn[Fe (CN)6] has a high spin (hs)-Mn(II) and a low spin (ls)-Fe(II), while KFe[Co(CN)6] has an hs-Fe(II) and an ls-Co(III). In these Prussian blue (PB) analog structures, the L XAS analysis also led to the conclusion that the hs-Mn(II) in K2Mn[Fe(CN)6] or the hs-Fe(II) in KFe[Co(CN)6] bonds to the N in the [M(CN)6]4−/3− ions (where M = Fe(II) or Co(III)), while the ls-Fe(II) in K2Mn[Fe(CN)6] or the ls-Co(III) in KFe[Co(CN)6] bonds to the C in the [M(CN)6]4−/3− ion, suggesting the complexed metalloligand [Mn(II) or Fe(II)] occupies the N-bound site in PB. Then, nuclear resonant vibrational spectroscopy (NRVS) was used to confirm the results from the L XAS measurements: the Mn(II), Eu(III), Gd(III), Fe(II) cations complexed by [M(CN)6]n−-metalloligand all take the N-bound site in PB-like structures. Our NRVS studies also prove that iron in the K2Mn[Fe(CN)6] compound has a 2+ oxidation state and is surrounded by the C donor atoms in the [M(CN)6]n− ions. Full article
(This article belongs to the Section Nanoscience)
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22 pages, 3584 KiB  
Review
Green Materials for Gel Formulation: Recent Advances, Main Features and Applications
by Maria Eduarda B. C. Souza and Camila G. Pereira
Physchem 2024, 4(1), 3-24; https://0-doi-org.brum.beds.ac.uk/10.3390/physchem4010002 - 23 Dec 2023
Viewed by 927
Abstract
Biogels (hydrogels, oleogels, and bigels) are structured systems used as delivery vehicles for bioactive substances. The objective of this study was to provide an updated view of green materials used as biogels, discussing the different aspects related to their formulation. An overview of [...] Read more.
Biogels (hydrogels, oleogels, and bigels) are structured systems used as delivery vehicles for bioactive substances. The objective of this study was to provide an updated view of green materials used as biogels, discussing the different aspects related to their formulation. An overview of the application possibilities of these gels in different areas, such as food, cosmetics, pharmaceuticals, and medicine, is reported. Furthermore, an evaluation of the profile of studies using biogels was carried out in the last decades (1980–2023), showing the advances in knowledge about these materials in different application domains. Additionally, a consideration of future demands regarding studies involving biogels from a technological and process engineering point of view is highlighted. Full article
(This article belongs to the Section Biophysical Chemistry)
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2 pages, 141 KiB  
Editorial
Two Years of PhysChem: Current Status and Future Developments
by Sergei Manzhos, Jacinto Sa and Vincenzo Barone
Physchem 2024, 4(1), 1-2; https://0-doi-org.brum.beds.ac.uk/10.3390/physchem4010001 - 21 Dec 2023
Viewed by 536
Abstract
Two years ago, PhysChem was launched as a new physical chemistry journal publishing original research articles, reviews and perspectives, and communications focusing on physics-based description of chemical phenomena and their applications [...] Full article
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