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Innovative University of Chemistry and Technology: A Modern Scientific Image-Celebrating the 90th Anniversary of the Ivanovo State University of Chemistry and Technology

A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: closed (15 June 2021) | Viewed by 26215

Special Issue Editors

Prof. Dr. Mikhail F. Butman

E-Mail Website
Guest Editor
Ceramics and Nanomaterials Technology, Ivanovo State University of Chemistry and Technology, Ivanovo, Russia
Interests: nanocomposites; functional clays; micro- and mesoporous materials; photocatalysts; thermodynamic properties of lanthanide compounds; coordination chemistry and metal hydroxocomplexes; ceramics technology
Prof. Dr. Oscar I. Koifman

E-Mail Website
Guest Editor
Chemistry and Technology of higher molecular compounds (Polymer department), Ivanovo State University of Chemistry and Technology, Ivanovo, Russia
Interests: macroheterocyclic compounds; macromolecules; coordination compounds; organic functional materials; supramolecular chemistry; natural and physiologically active substances; synthesis of organic compounds
Prof. Dr. Giuseppe Arena

E-Mail Website
Guest Editor
Dipartimento di Scienze Chimiche, University of Catania, Catania, Italy
Interests: thermodynamics of bio-functional ligand metal complexes and speciation in aqueous solution; Supramolecular chemistry; optimization of data extraction from calorimetric experiments; use of new carriers for the removal/detection of undesired species

Special Issue Information

Dear Colleagues,

during the 90 years of its history, Ivanovo State University of Chemistry and Technology (ISUCT) has combined the best traditions of Russian higher education with new approaches to education activities. Research activity has been, and remains today, an important component of the professional formation of ISUCT students. ISUCT is a multidisciplinary research and educational center covering fields such as chemistry, chemical technology, and related disciplines.

Ivanovo State University of Chemistry and Technology is highly motivated to collaborate with the partners from educational and scientific institutions, as well as with companies from related sectors of the economy. ISUCT maintains long-term scientific contacts with research centers and leading universities/institutions in Europe, Asia, and America within the framework of intergovernmental and cooperation agreements, as well as contracts. Joint research is carried out in several areas, including the structure and energy of molecules, plasma properties, the complexation of biologically active substances in solutions, the synthesis and properties of macroheterocyclic compounds, textile chemistry, the design and synthesis of functional materials, including catalysis and adsorption materials, the development of the theory and design of energy and resource-saving processes in dispersed environments, environmental protection, etc.

The of ISUCT is to provide BSC, Master, and Ph.D. students with modern high-quality education, while ensuring the appropriate flexibility that fits the chosen academic curriculum. ISUCT is committed to providing students with up-to-date knowledge in the field of basic science, with the goal of generating innovative and competitive products suitable for industrial applications.

This Special Issue is celebrating the 90th Anniversary of the Ivanovo State University of Chemistry and
Technology, and will collect papers on chemistry, chemical technology, and related disciplines.

Prof. Dr. Mikhail F. Butman
Prof. Dr. Oscar I. Koifman
Prof. Dr. Giuseppe Arena
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Atomic molecular systems and materials design, modeling, structure, and properties
  • Hybrid composites and structures
  • Smart textiles
  • Plasmochemical technologies
  • Catalytic and membrane technologies
  • Electrochemical technologies
  • Nanostructuring effects and "molecular machines"
  • Energy and resource-saving technologies
  • High-efficiency antibacterial systems
  • Targeted drugs, biomolecules, and biomarkers delivery systems

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Further information on MDPI's Special Issue polices can be found here.

Published Papers (8 papers)

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25 pages, 8133 KiB  
Article
Complexation of Cyclodextrins with Benzoic Acid in Water-Organic Solvents: A Solvation-Thermodynamic Approach
by Tatyana R. Usacheva, Vitaly A. Volynkin, Viktor T. Panyushkin, Dmitry A. Lindt, Thi Lan Pham, Thi Thu Ha Nguyen, Thi My Hanh Le, Diana A. Alister, Dzhovidon N. Kabirov, Natalya N. Kuranova, George A. Gamov, Roman A. Kushnir, Marco Biondi, Concetta Giancola and Valentin A. Sharnin
Molecules 2021, 26(15), 4408; https://doi.org/10.3390/molecules26154408 - 21 Jul 2021
Cited by 14 | Viewed by 3197
Abstract
The aim of this research is to obtain new data about the complexation between β-cyclodextrin (β-CD) and benzoic acid (BA) as a model reaction of the complex formation of hydrophobic molecules with cyclodextrins (CDs) in various media. This research may help developing cyclodextrin-based [...] Read more.
The aim of this research is to obtain new data about the complexation between β-cyclodextrin (β-CD) and benzoic acid (BA) as a model reaction of the complex formation of hydrophobic molecules with cyclodextrins (CDs) in various media. This research may help developing cyclodextrin-based pharmaceutical formulations through the choice of the appropriate solvent mixture that may be employed in the industrial application aiming to control the reactions/processes in liquid phase. In this paper, NMR results for the molecular complex formation between BA and β-CD ([BA⊂β-CD]) in D2O-DMSO-d6 and in D2O-EtOH have shown that the stability of the complex in the H2O-DMSO-d6 varies within the experimental error, while decreases in H2O-EtOH. Changes in the Gibbs energy of BA resolvation in water and water–dimethylsulfoxide mixtures have been obtained and have been used in the analysis of the reagent solvation contributions into the Gibbs energy changes of the [BA⊂β-CD] molecular complex formation. Quantum chemical calculations of the interaction energy between β-CD and BA as well as the structure of the [BA⊂β-CD] complex and the energy of β-CD and BA interaction in vacuum and in the medium of water, methanol and dimethylsulfoxide solvents are carried out. The stability of [BA⊂β-CD] complex in H2O-EtOH and H2O-DMSO solvents, obtained by different methods, are compared. The thermodynamic parameters of the [BA⊂β-CD] molecular complexation as well as the reagent solvation contributions in H2O-EtOH and H2O-DMSO mixtures were analyzed by the solvation-thermodynamic approach. Full article
(This article belongs to the Special Issue Innovative University of Chemistry and Technology: A Modern Scientific Image-Celebrating the 90th Anniversary of the Ivanovo State University of Chemistry and Technology)
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11 pages, 3308 KiB  
Article
Photocatalytic Activity of Fibrous Ti/Ce Oxides Obtained by Hydrothermal Impregnation of Short Flax Fibers
by Mikhail F. Butman, Nataliya E. Kochkina, Nikolay L. Ovchinnikov and Karl W. Krämer
Molecules 2021, 26(11), 3399; https://doi.org/10.3390/molecules26113399 - 3 Jun 2021
Cited by 6 | Viewed by 1709
Abstract
Fibrous Ti/Ce oxide photocatalysts were prepared for the first time by a biomimetic solution process using short flax fibers (flax straw processing waste) as a biotemplate. Titanium polyhydroxy complex solutions with 3% and 5% cerium were used as precursors. Flax fibers were impregnated [...] Read more.
Fibrous Ti/Ce oxide photocatalysts were prepared for the first time by a biomimetic solution process using short flax fibers (flax straw processing waste) as a biotemplate. Titanium polyhydroxy complex solutions with 3% and 5% cerium were used as precursors. Flax fibers were impregnated in an autoclave under hydrothermal conditions. Ti/Ce oxides were obtained from the biotemplate by annealing at 600 °C. The photocatalytic activity of the Ti/Ce oxides was studied by the adsorption and decomposition of the dye rhodamine B under UV irradiation. The photocatalytic decomposition of the dye was 50% and 75% faster for Ti/Ce oxides with 3% and 5% Ce, respectively, than for the analogous undoped fibrous TiO2. The morphologies, textures, and structures of the photocatalysts were studied by scanning electron microscopy, low temperature N2 adsorption/desorption, UV-Vis spectroscopy, and X-ray and XPS analytical methods. It was shown that the introduction of Ce into the precursor solution increased the surface irregularity of the Ti/Ce oxide crystallites compared to pure TiO2. This effect scaled with the Ce concentration. Ce improved the UV light absorption of the material. The Ti/Ce oxides contained Ce4+/Ce3+ pairs that played an important role in redox processes and intensified the photocatalytic activity. Full article
(This article belongs to the Special Issue Innovative University of Chemistry and Technology: A Modern Scientific Image-Celebrating the 90th Anniversary of the Ivanovo State University of Chemistry and Technology)
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19 pages, 3307 KiB  
Article
Molecular Structure, Thermodynamic and Spectral Characteristics of Metal-Free and Nickel Complex of Tetrakis(1,2,5-thiadiazolo)porphyrazine
by Yuriy A. Zhabanov, Alexey V. Eroshin, Igor V. Ryzhov, Ilya A. Kuzmin, Daniil N. Finogenov and Pavel A. Stuzhin
Molecules 2021, 26(10), 2945; https://doi.org/10.3390/molecules26102945 - 15 May 2021
Cited by 8 | Viewed by 2071
Abstract
The Knudsen effusion method with mass spectrometric control of the vapor composition was used to study the possibility of a congruent transition to the gas phase and to estimate the enthalpy of sublimation of metal-free tetrakis(1,2,5-thiadiazolo)porphyrazine and its nickel complex (H2TTDPz [...] Read more.
The Knudsen effusion method with mass spectrometric control of the vapor composition was used to study the possibility of a congruent transition to the gas phase and to estimate the enthalpy of sublimation of metal-free tetrakis(1,2,5-thiadiazolo)porphyrazine and its nickel complex (H2TTDPz and NiTTDPz, respectively). The geometrical and electronic structure of H2TTDPz and NiTTDPz in ground and low-lying excited electronic states were determined by DFT calculations. The electronic structure of NiTTDPz was studied by the complete active space (CASSCF) method, following accounting dynamic correlation by multiconfigurational quasi-degenerate second-order perturbation theory (MCQDPT2). A geometrical structure of D2h and D4h symmetry was obtained for H2TTDPz and NiTTDPz, respectively. According to data obtained by the MCQDPT2 method, the nickel complex possesses the ground state 1A1g, and the wave function of the ground state has the form of a single determinant. Electronic absorption and vibrational (IR and resonance Raman) spectra of H2TTDPz and NiTTDPz were studied experimentally and simulated theoretically. Full article
(This article belongs to the Special Issue Innovative University of Chemistry and Technology: A Modern Scientific Image-Celebrating the 90th Anniversary of the Ivanovo State University of Chemistry and Technology)
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15 pages, 2841 KiB  
Article
DFT Study of Molecular and Electronic Structure of Y, La and Lu Complexes with Porphyrazine and Tetrakis(1,2,5-thiadiazole)porphyrazine
by Yuriy A. Zhabanov, Igor V. Ryzhov, Ilya A. Kuzmin, Alexey V. Eroshin and Pavel A. Stuzhin
Molecules 2021, 26(1), 113; https://doi.org/10.3390/molecules26010113 - 29 Dec 2020
Cited by 12 | Viewed by 2846
Abstract
Electronic and geometric structures of Y, La and Lu complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The nature of the bonds between metal atoms and nitrogen atoms has been described using the analysis [...] Read more.
Electronic and geometric structures of Y, La and Lu complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The nature of the bonds between metal atoms and nitrogen atoms has been described using the analysis of the electron density distribution in the frame of Bader’s quantum theory of atoms in molecule (QTAIM). Simulation and interpretation of electronic spectra were performed with use of time-dependent density functional theory (TDDFT) calculations. Description of calculated IR spectra was carried out based on the analysis of the distribution of the potential energy of normal vibrations by natural vibrational coordinates. Full article
(This article belongs to the Special Issue Innovative University of Chemistry and Technology: A Modern Scientific Image-Celebrating the 90th Anniversary of the Ivanovo State University of Chemistry and Technology)
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22 pages, 5950 KiB  
Article
The Effect of Intramolecular Hydrogen Bond Type on the Gas-Phase Deprotonation of ortho-Substituted Benzenesulfonic Acids. A Density Functional Theory Study
by Nina I. Giricheva, Sergey N. Ivanov, Anastasiya V. Ignatova, Mikhail S. Fedorov and Georgiy V. Girichev
Molecules 2020, 25(24), 5806; https://doi.org/10.3390/molecules25245806 - 9 Dec 2020
Cited by 6 | Viewed by 3243
Abstract
Structural factors have been identified that determine the gas-phase acidity of ortho-substituted benzenesulfonic acid, 2-XC6H4–SO3H, (X = –SO3H, –COOH, –NO2, –SO2F, –C≡N, –NH2, –CH3, –OCH3 [...] Read more.
Structural factors have been identified that determine the gas-phase acidity of ortho-substituted benzenesulfonic acid, 2-XC6H4–SO3H, (X = –SO3H, –COOH, –NO2, –SO2F, –C≡N, –NH2, –CH3, –OCH3, –N(CH3)2, –OH). The DFT/B3LYP/cc-pVTZ method was used to perform conformational analysis and study the structural features of the molecular and deprotonated forms of these compounds. It has been shown that many of the conformers may contain anintramolecular hydrogen bond (IHB) between the sulfonic group and the substituent, and the sulfonic group can be an IHB donor or an acceptor. The Gibbs energies of gas-phase deprotonation ΔrG0298 (kJ mol–1) were calculated for all compounds. It has been set that in ortho-substituted benzenesulfonic acids, the formation of various types of IHB is possible, having a significant effect on the ΔrG0298 values of gas-phase deprotonation. If the –SO3H group is the IHB donor, then an ion without an IHB is formed upon deprotonation, and the deprotonation energy increases. If this group is an IHB acceptor, then a significant decrease in ΔrG0298 of gas-phase deprotonation is observed due to an increase in IHB strength and the A− anion additional stabilization. A proton donor ability comparative characteristic of the –SO3H group in the studied ortho-substituted benzenesulfonic acids is given, and the ΔrG0298 energies are compared with the corresponding values of ortho-substituted benzoic acids. Full article
(This article belongs to the Special Issue Innovative University of Chemistry and Technology: A Modern Scientific Image-Celebrating the 90th Anniversary of the Ivanovo State University of Chemistry and Technology)
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21 pages, 9900 KiB  
Article
Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission Spectra
by Alexander E. Pogonin, Artyom Y. Shagurin, Maria A. Savenkova, Felix Yu. Telegin, Yuriy S. Marfin and Arthur S. Vashurin
Molecules 2020, 25(22), 5361; https://doi.org/10.3390/molecules25225361 - 17 Nov 2020
Cited by 8 | Viewed by 3217
Abstract
A comprehensive study of the molecular structure of aza-BODIPY and its derivatives, obtained by introduction of one or more substituents, was carried out. We considered the changes in the characteristics of the electronic and geometric structure of the unsubstituted aza-BODIPY introducing the following [...] Read more.
A comprehensive study of the molecular structure of aza-BODIPY and its derivatives, obtained by introduction of one or more substituents, was carried out. We considered the changes in the characteristics of the electronic and geometric structure of the unsubstituted aza-BODIPY introducing the following substituents into the dipyrrin core; phenyl, 2-thiophenyl, 2-furanyl, 3-pyridinyl, 4-pyridinyl, 2-pyridinyl, and ethyl groups. The ground-state geometries of the unsubstituted Aza-BODIPY and 27 derivatives were computed at the PBE/6-31G(d) and CAM-B3LYP/6-31+G(d,p) levels of theory. The time-dependent density-functional theory (TDDFT) together with FC vibronic couplings was used to investigate their absorption and emission spectra. Full article
(This article belongs to the Special Issue Innovative University of Chemistry and Technology: A Modern Scientific Image-Celebrating the 90th Anniversary of the Ivanovo State University of Chemistry and Technology)
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17 pages, 3889 KiB  
Article
DDAO Controlled Synthesis of Organo-Modified Silica Nanoparticles with Encapsulated Fluorescent Boron Dipyrrins and Study of Their Uptake by Cancerous Cells
by Aleksandr A. Goncharenko, Ilya A. Tarasyuk, Yuriy S. Marfin, Kirill V. Grzhegorzhevskii, Albert R. Muslimov, Andrey B. Bondarenko, Maxim D. Lebedev, Ilya A. Kuz’min, Artur S. Vashurin, Kirill V. Lepik, Alexander S. Timin and Evgeniy V. Rumyantsev
Molecules 2020, 25(17), 3802; https://doi.org/10.3390/molecules25173802 - 21 Aug 2020
Cited by 11 | Viewed by 3346
Abstract
The design of cargo carriers with high biocompatibility, unique morphological characteristics, and capability of strong bonding of fluorescent dye is highly important for the development of a platform for smart imaging and diagnostics. In this paper, BODIPY-doped silica nanoparticles were prepared through a [...] Read more.
The design of cargo carriers with high biocompatibility, unique morphological characteristics, and capability of strong bonding of fluorescent dye is highly important for the development of a platform for smart imaging and diagnostics. In this paper, BODIPY-doped silica nanoparticles were prepared through a “one-pot” soft-template method using a sol-gel process. Several sol-gel precursors have been used in sol-gel synthesis in the presence of soft-template to obtain the silica-based materials with the most appropriate morphological features for the immobilization of BODIPY molecules. Obtained silica particles have been shown to be non-cytotoxic and can be effectively internalized into the cervical cancer cell line (HeLa). The described method of synthesis allows us to obtain silica-based carriers with an immobilized fluorescent dye that provide the possibility for real-time imaging and detection of these carriers. Full article
(This article belongs to the Special Issue Innovative University of Chemistry and Technology: A Modern Scientific Image-Celebrating the 90th Anniversary of the Ivanovo State University of Chemistry and Technology)
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24 pages, 4877 KiB  
Review
The Application of Porphyrins and Their Analogues for Inactivation of Viruses
by Natalya Sh. Lebedeva, Yury A. Gubarev, Mikhail O. Koifman and Oskar I. Koifman
Molecules 2020, 25(19), 4368; https://doi.org/10.3390/molecules25194368 - 23 Sep 2020
Cited by 46 | Viewed by 5053
Abstract
The problem of treating viral infections is extremely relevant due to both the emergence of new viral diseases and to the low effectiveness of existing approaches to the treatment of known viral infections. This review focuses on the application of porphyrin, chlorin, and [...] Read more.
The problem of treating viral infections is extremely relevant due to both the emergence of new viral diseases and to the low effectiveness of existing approaches to the treatment of known viral infections. This review focuses on the application of porphyrin, chlorin, and phthalocyanine series for combating viral infections by chemical and photochemical inactivation methods. The purpose of this review paper is to summarize the main approaches developed to date in the chemical and photodynamic inactivation of human and animal viruses using porphyrins and their analogues and to analyze and discuss the information on viral targets and antiviral activity of porphyrins, chlorins, of their conjugates with organic/inorganic compounds obtained in the last 10–15 years in order to identify the most promising areas. Full article
(This article belongs to the Special Issue Innovative University of Chemistry and Technology: A Modern Scientific Image-Celebrating the 90th Anniversary of the Ivanovo State University of Chemistry and Technology)
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