Article
Multidisciplinary Sciences
Ilya N. Klyukin, Yulia S. Vlasova, Alexander S. Novikov, Andrey P. Zhdanov, Konstantin Y. Zhizhin, Nikolay T. Kuznetsov
Summary: This study focused on the analysis of structure, bonding, and reactivity of closo-borate anions [BnHn](2-) (n = 5-12). It was found that descriptors like electron density and total energy at bond critical point are useful for investigating B-H interactions. Orbital interactions in [BnHn](2-) were observed to increase with boron cluster size. Atomic charges of the boron atoms were found to vary with their positions, with boron atoms in apical positions having more negative values. Global and local reactivity descriptors were calculated, showing [BnHn](2-) (n = 5-9) to be strong and moderate electrophiles, while [BnHn](2-) (n = 10-12) were marginal electrophiles. Fukui functions for electrophilic attack were also computed, with boron atoms in apical positions having the most positive values.
Article
Chemistry, Inorganic & Nuclear
Ilya N. Klyukin, Yuliya S. Vlasova, Alexander S. Novikov, Andrey P. Zhdanov, Hans R. Hagemann, Konstantin Yu Zhizhin, Nikolay T. Kuznetsov
Summary: Theoretical study was conducted on mono- and perfluoro-substituted derivatives of closo-borate anions, investigating the main features of B-F bonds and atomic charges using various approaches. Global and local reactivity indices were also calculated.
Article
Chemistry, Physical
Yanrong Jiang, Zhubin Hu, Cheng Zhong, Yan Yang, Xue-Bin Wang, Zhenrong Sun, Haitao Sun, Zhi Liu, Peng Peng
Summary: This study compares the structural evolution of water clusters in three different bases and reveals a new growth pattern in B-12(OH)(12)(2-) where each additional water molecule is locked into intramolecular hydrogen bonds. The analysis also demonstrates exceptional thermodynamic stability of water clusters around B-12(OH)(12)(2-).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Leticia M. P. Madureira, Luis G. G. Dias, Renato L. T. Parreira, Giovanni F. F. Caramori
Summary: closo-Carboranes have been extensively studied for their wide applications in medicine, catalysis, and energy storage. This study investigates the physical nature of interactions involving (R-CB11H11-, R = H, F, CH3, CF3) and Mq+ = Li+, Na+, Mg2+, Zn2+ ions to gain insights into the physics behind the interactions of oppositely charged ions. The findings reveal significant electrostatic and orbital contributions in such complexes, and that the strength of ionic pair interactions (R-CB11H11- <-> Mq+) is more dependent on the nature of the cation employed rather than the substituent R used. Charge transfers are not significant in these interacting systems.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Biochemical Research Methods
Pouya Karimi, Mahmood Sanchooli, Motahareh Kiyanee-Ghaleno
Summary: Resonance-assisted hydrogen bond (RAHB) theory was investigated in substituted pyrimidines containing O-H...Y unit (Y = O and S). Different substituents on the pyrimidine ring affect the strength of intramolecular hydrogen bond interactions. Various methods were used to estimate IHB energies, with results showing better correlations with hydrogen bonding descriptors when using MEM and Iogansen's relationship. Utilizing properties of ring critical points can provide more accurate estimations of IHB energies in heterocyclic molecular systems.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Chemistry, Inorganic & Nuclear
Ilya N. Klyukin, Anastasia Kolbunova, Alexander S. Novikov, Andrey P. Zhdanov, Konstantin Yu Zhizhin, Nikolay T. Kuznetsov
Summary: A theoretical investigation was conducted on mono-methyl derivatives of closo-borate anions and monocarboranes, analyzing the main bonding descriptors of exo-polyhedral B-C bonds using various approaches. The data obtained suggests that orbital interaction increases with increasing boron cluster size, providing insights into the exo-polyhedral B-C bond phenomena and contributing to the estimation of B-C bond strength for future studies on boron cluster systems.
Article
Chemistry, Inorganic & Nuclear
Ilya N. Klyukin, Anastasia V. Kolbunova, Alexander S. Novikov, Andrey P. Zhdanov, Konstantin Yu. Zhizhin, Nikolay T. Kuznetsov
Summary: A theoretical modelling was conducted to study the interaction process between a protonated complex of carboxonium derivative [2,6-B10H8O2CCH3*H-fac](0) and acetonitrile molecule CH3CN. As a result, a trisubstituted [B10H7O2CCH3(NCCH3)](0) derivative was formed. This reaction follows an electrophile-induced nucleophilic substitution (EINS) mechanism. The intermediates and transition states of the substitution process were identified, with the key intermediate being a dihydrogen H-2 fragment attached to one boron atom (B(H-2) structure motif). Different positions of the cluster cage were evaluated as potential pathways for the nucleophilic substitution, and it was found that substitution on the B-4 position of the cluster cage was the most energetically favorable, resulting in the formation of the [2,4,6-B10H7O2CCH3(NCCH3)](0) isomer.
Article
Chemistry, Physical
M. A. Krestyaninov, A. M. Kolker
Summary: In this study, the structure of pyrrolidone dimers and the hydrogen-bonded complexes of pyrrolidone with water molecules were investigated using quantum chemical methods. The analysis included geometric parameters, binding energies, atomic charges, and vibrational frequencies of hydrogen bonds. Additionally, calculations were conducted taking into consideration the water medium with the IEFPCM model.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Inorganic & Nuclear
Amanda Berger, Craig E. Buckley, Mark Paskevicius
Summary: A novel and cost-effective method has been developed to synthesize the [CB11H12](-) anion with a 40% yield from [B11H14](-), avoiding the use of expensive and dangerous reagents. This method shows excellent reproducibility in product yield and purity, providing a more feasible pathway for commercial application.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Robin F. Weitkamp, Beate Neumann, Hans-Georg Stammler, Berthold Hoge
Summary: The study revealed that weakly coordinating cations of different sizes have varying effects on the formation of silanol-silanolate motifs, with large cations favoring cyclic structures and the less bulky tetramethyl ammonium cation encouraging the formation of polyanionic silanol-silanolate chains in the solid state.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Biochemistry & Molecular Biology
Ilya N. N. Klyukin, Anastasia V. V. Kolbunova, Alexander S. S. Novikov, Alexey V. V. Nelyubin, Andrey P. P. Zhdanov, Alexey S. S. Kubasov, Nikita A. A. Selivanov, Alexander Yu. Bykov, Konstantin Yu. Zhizhin, Nikolay T. T. Kuznetsov
Summary: A comprehensive study focused on the preparation of disubstituted carboxonium derivatives of closo-decaborate anion [2,6-B10H8O2CC6H5](-) was carried out. The proposed synthesis of the target product was based on the interaction between the anion [B10H11](-) and benzoic acid C6H5COOH. It was shown that the formation of this product proceeds stepwise through the formation of a mono-substituted product [B10H9OC(OH)C6H5](-). The structure of tetrabutylammonium salts of carboxonium derivative ((C4H9)(4)N)[2,6-B10H8O2CC6H5] was established with the help of X-ray structure analysis. The reaction pathway for the formation of [2,6-B10H8O2CC6H5](-) was investigated with the help of density functional theory (DFT) calculations.
Article
Biochemistry & Molecular Biology
Vera V. Voinova, Nikita A. Selivanov, Ivan V. Plyushchenko, Mikhail F. Vokuev, Alexander Yu. Bykov, Ilya N. Klyukin, Alexander S. Novikov, Andrey P. Zhdanov, Mikhail S. Grigoriev, Igor A. Rodin, Konstantin Yu. Zhizhin, Nikolay T. Kuznetsov
Summary: The novel members of the 1,2-diboraoxazoles family have been successfully obtained through intramolecular ring-closure reaction with high yields under mild conditions. The solid-state structures of two salts of 1,2-diboraoxazoles were investigated using X-ray crystallography, and bonding interactions within the 1,2-diboraoxazole cycles were studied theoretically using the Quantum Theory of Atoms in Molecules analysis. Various local and integral topological properties of the electron density involved in these interactions were computed.
Article
Chemistry, Multidisciplinary
Valerii V. Karpov, Aleksandra M. Puzyk, Peter M. Tolstoy, Elena Yu Tupikina
Summary: This study investigates the influence of O-H···Se(-) hydrogen bonds on the electronic shells of selenolate R-Se(-) fragments. Calculations were done on various conformers of CH3Se(-)⋯H2O(n) clusters, and solvation free energy for selenolate anion CH3Se(-) was determined. Despite the relative weakness of O-H···Se(-) hydrogen bonds, significant changes in the electronic shell of the selenium atom and NMR parameters of selenium nuclei were observed upon formation of each hydrogen bond.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Jianzhi Xu, Mengyang Li, Song Xu, Gerui Pei, Chuncai Kong, Xueguang Ren, Zhimao Yang, Tao Yang, Jian Zhou, Gao-Lei Hou
Summary: In this study, stable gas-phase dianions were designed through ligand engineering based on closo-B-12-cage, with ECX ligands binding the B-12-cage via B-E covalent interactions. These designer dianions may have potential applications as electrolytes in Li- or Mg-ion batteries.
INORGANIC CHEMISTRY FRONTIERS
(2021)
Article
Chemistry, Physical
Yaroslav Bazel, Rastislav Serbin, Jana Sandrejova, Maksym Fizer, Vasyl Sidey, Ioseph Balogh
Summary: The present study investigates the interaction between halide/pseudohalide-substituted chloroaurates and a symmetric carbocyanine dye (DIDC), and optimizes the formation and spectrophotometric determination of Au ion associate. Ligand changing significantly improves the sensitivity and selectivity of the method. The proposed method has been successfully applied to the determination of gold in artificial and pharmaceutical samples.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Inorganic & Nuclear
E. A. Kravchenko, A. A. Gippius, A. V. Tkachev, S. V. Zhurenko, A. V. Golubev, A. S. Kubasov, N. A. Selivanov, G. A. Buzanov, A. Yu. Bykov, K. Yu. Zhizhin, N. T. Kuznetsov
Summary: In this study, three silver cluster compounds with different silver environments were synthesized and investigated using X-ray diffraction analysis, X-ray phase analysis, and nuclear quadrupole resonance (35Cl NQR). The non-covalent interactions between chlorines and surrounding atoms were identified using 35Cl NQR spectroscopy. The results were compared with XRD results to understand the relationship between atomic nuclei contacts and attraction interactions. Different types of interactions were observed in different compounds.
INORGANICA CHIMICA ACTA
(2023)
Article
Chemistry, Inorganic & Nuclear
Kirill Grzhegorzhevskii, Margarita Tonkushina, Pavel Gushchin, Ilya Gagarin, Alexander Ermoshin, Kseniya Belova, Anna Prokofyeva, Alexander Ostroushko, Alexander Novikov
Summary: The association process between tetracycline (TC) and Keplerate-type nanocluster polyoxometalate (POM) {Mo72Fe30} in aqueous solution was studied. The supramolecular ensemble {Mo72Fe30}@TC12.5 was produced and its composition and structure were characterized. The binding sites of TC with the Keplerate {Mo72Fe30} surface were identified. Additionally, the antibacterial activity of the complex {Mo72Fe30}@TC12.5 was examined, and the inhibition of TC's antibacterial activity was observed due to the coordination of TC to Fe-III centers.
Article
Biochemistry & Molecular Biology
Kira V. V. Derkach, Maxim A. A. Gureev, Anastasia A. A. Babushkina, Vladimir N. N. Mikhaylov, Irina O. O. Zakharova, Andrey A. A. Bakhtyukov, Viktor N. N. Sorokoumov, Alexander S. S. Novikov, Mikhail Krasavin, Alexander O. O. Shpakov, Irina A. A. Balova
Summary: This article describes the identification of dual inhibitors of protein phosphotyrosine phosphatase 1B (PTP1B)/T-cell protein phosphotyrosine phosphatase (TC-PTP) based on the 3-(hydroxymethyl)-4-oxo-1,4-dihydrocinnoline scaffold. The compounds were evaluated for their effects on obesity-related parameters and gene expressions. The results indicate the potential of these compounds as dual inhibitors for the treatment of metabolic disorders.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Ilya N. N. Klyukin, Anastasia V. V. Kolbunova, Alexander S. S. Novikov, Alexey V. V. Nelyubin, Andrey P. P. Zhdanov, Alexey S. S. Kubasov, Nikita A. A. Selivanov, Alexander Yu. Bykov, Konstantin Yu. Zhizhin, Nikolay T. T. Kuznetsov
Summary: A comprehensive study focused on the preparation of disubstituted carboxonium derivatives of closo-decaborate anion [2,6-B10H8O2CC6H5](-) was carried out. The proposed synthesis of the target product was based on the interaction between the anion [B10H11](-) and benzoic acid C6H5COOH. It was shown that the formation of this product proceeds stepwise through the formation of a mono-substituted product [B10H9OC(OH)C6H5](-). The structure of tetrabutylammonium salts of carboxonium derivative ((C4H9)(4)N)[2,6-B10H8O2CC6H5] was established with the help of X-ray structure analysis. The reaction pathway for the formation of [2,6-B10H8O2CC6H5](-) was investigated with the help of density functional theory (DFT) calculations.
Article
Chemistry, Physical
Iakov S. Fomenko, Olga S. Koshcheeva, Nina I. Kuznetsova, Tatyana V. Larina, Marko I. Gongola, Medhanie Afewerki, Pavel A. Abramov, Alexander S. Novikov, Artem L. Gushchin
Summary: Two new isomeric complexes [CuBr2(R-bian)] (R=4-Me-Ph (1), 2-Me-Ph (2)) were synthesized and characterized. Crystal structure analysis revealed a distorted square-planar environment around the copper atom, with a significant deviation from ideal tetrahedral and square-plane geometries in complexes 1 and 2, respectively. Dimer formation through non-covalent Cu center dot center dot center dot Br interactions was observed in complex 2. Cyclic voltammetry and UV-Vis spectroscopy showed a quasi-reversible Cu(II)/Cu(I) redox event and the presence of Cu(I) species in solution. Both complexes exhibited catalytic activity for the oxidation of isopropylbenzene, with differences in the reaction mechanism and product composition depending on the oxidizing ability of the catalyst.
Article
Crystallography
Ilyas F. Sakhapov, Almaz A. Zagidullin, Alexey B. Dobrynin, Igor A. Litvinov, Dmitry G. Yakhvarov, Mikhail A. Bondarenko, Alexander S. Novikov, Vladimir P. Fedin, Sergey A. Adonin
Summary: The crystal structure of 3,3',5,5'-tetrabromo-4,4'-bipyridine (BrBipy, 1) was determined, and the non-covalent interactions in solid state were investigated using theoretical methods. By using BrBipy as a linker ligand, a 1D coordination polymer {[Co(BrBipy)(NO3)(2)(CH3OH)(2)]} (2) was synthesized and characterized.
Editorial Material
Crystallography
Alexander S. S. Novikov
Article
Chemistry, Inorganic & Nuclear
Roman A. Popov, Alexander S. Novikov, Vitalii V. Suslonov, Vadim P. Boyarskiy
Summary: Binuclear diaminocarbene complexes can replace the anionic chloride ligand with other halides, such as Br or I, and form mixtures of kinetically and thermodynamically controlled regioisomers. The interconversion of these regioisomers was observed in CDCl3 solutions. DFT calculations and X-ray crystallography study confirmed the presence of chalcogen bonding in the solid state and showed that the thermodynamic favorability for the formation of thermodynamically controlled regioisomers increases in the Cl < Br < I row.
Article
Chemistry, Inorganic & Nuclear
Ilya N. Klyukin, Anastasia V. Kolbunova, Alexander S. Novikov, Andrey P. Zhdanov, Konstantin Yu. Zhizhin, Nikolay T. Kuznetsov
Summary: A theoretical modelling was conducted to study the interaction process between a protonated complex of carboxonium derivative [2,6-B10H8O2CCH3*H-fac](0) and acetonitrile molecule CH3CN. As a result, a trisubstituted [B10H7O2CCH3(NCCH3)](0) derivative was formed. This reaction follows an electrophile-induced nucleophilic substitution (EINS) mechanism. The intermediates and transition states of the substitution process were identified, with the key intermediate being a dihydrogen H-2 fragment attached to one boron atom (B(H-2) structure motif). Different positions of the cluster cage were evaluated as potential pathways for the nucleophilic substitution, and it was found that substitution on the B-4 position of the cluster cage was the most energetically favorable, resulting in the formation of the [2,4,6-B10H7O2CCH3(NCCH3)](0) isomer.
Article
Chemistry, Inorganic & Nuclear
Svetlana E. E. Nikiforova, Evgeniy Y. Y. Matveev, Alexey S. S. Kubasov, Alexey V. V. Golubev, Lyudmila V. V. Goeva, Elena A. A. Malinina, Konstantin Y. Y. Zhizhin, Nikolay T. T. Kuznetsov
Summary: In this study, the experimental and theoretical foundations of the complexation process between zinc(II) and cadmium(II) with 2-hydroxido-nonahydrido-closo-decaborate(2-) anion [2-B10H9(OH)](2-) in the presence of azaheterocyclic ligands were investigated. The first examples of mixed-ligand Zn(II) and Cd(II) complexes with [2-B10H9(OH)](2-) coordinated by the metal atom were successfully isolated and characterized. The structures of these complexes were determined using single-crystal X-ray diffraction. Density functional theory calculations provided insights into the bonding nature in these complexes.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Nikolai F. Romashev, Ivan V. Bakaev, Veronika I. Komlyagina, Pavel A. Abramov, Irina V. Mirzaeva, Vladimir A. Nadolinny, Alexander N. Lavrov, Nikolai B. Kompan'kov, Artem A. Mikhailov, Iakov S. Fomenko, Alexander S. Novikov, Maxim N. Sokolov, Artem L. Gushchin
Summary: A series of iridium complexes with dpp-bian ligands were synthesized and characterized. The structures of the complexes exhibit a square planar backbone consisting of cod, dpp-bian, and a chloride ion (for 1) or a NO group (for 2). Complex 2 is unstable in solution and decomposes to form complex 4. Magnetic measurements of complex 2 show an increase in magnetic moment with temperature. DFT calculations support the experimental observations.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Editorial Material
Multidisciplinary Sciences
Alexander S. Novikov
