Article
Biochemistry & Molecular Biology
Victor L. Furer, Ludmila Potapova, Denis Chachkov, Ivan M. Vatsouro, Vladimir V. Kovalev, Elvira A. Shokova, Valery Kovalenko
Summary: The IR spectra of p-(3-carboxy-1-adamantyl)thiacalix[4]arene (1-AdCOOHTC4A) show the presence of intramolecular H-bonds along the lower rim of the molecule and intermolecular H-bonds between carboxyl groups on the top edge, forming dimeric or cyclic tetrameric complexes. The formation of dimer H-bonds between carboxyl groups is less preferable than tetramer cyclic H-bonds for 1-AdCOOHTC4A. Comparing the absorption bands of hydroxyl groups in different molecules suggests that the presence of carboxyl groups does not affect the H-bond of alcohol hydroxyl groups in 1-AdCOOHTC4A.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Biochemistry & Molecular Biology
Ponnadurai Ramasami, Thomas A. Ford
Summary: This study investigates the potential tetrel-bonded complexes formed between fluorinated methanes and various hydrides using ab initio molecular orbital theory. It identifies eleven complexes and demonstrates that the interaction energies vary consistently with the periodic trend of the electron donors. The intermolecular separations, intramolecular bond lengths, vibrational mode shifts, and charge transfer all correlate with the strengths of interaction.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Spectroscopy
Vitaly Korepanov, Chun-Chieh Yu, Hiro-o Hamaguchi
Summary: In this study, the hyper-Raman spectra of liquid water were measured and the temperature-dependent spectra components were obtained through analysis. The results indicate that structured and non-structured hydrogen-bonded water coexist in thermal equilibrium in ambient liquid water.
JOURNAL OF RAMAN SPECTROSCOPY
(2022)
Article
Chemistry, Inorganic & Nuclear
Wan-Wan Yao, Bin-Bin Ma, Lei Xu, Dong-Sheng Shao, Yin Qian, Wen-Long Liu, Xiao-Ming Ren
Summary: Solid solutions provide an opportunity to modulate the structural and physical properties of materials and enhance our understanding of physical phenomena. In this study, two salts and their solid solutions were prepared and characterized. Magnetic phase transitions were observed in the salts, with the solid solutions showing regular antiferromagnetism or uniform ferromagnetic chain behavior depending on the fluorine content. It was found that the solid solutions exhibited higher transition temperatures compared to the parent salts and the magnetic coupling behavior in the high temperature phase showed anomalous changes with fluorine content.
INORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Physical
V. L. Furer, A. E. Vandyukov, S. R. Kleshnina, S. E. Solovieva, I. S. Antipin, V. Kovalenko
Summary: The vibrational spectra of p-hexasulfonatocalix[6]arene hexasodium salt (SC6) and p-tert-butylcalix[6]arene (TB6) were studied, allowing to distinguish bands of tert-butyl and sulfonate groups. The structure and vibrational spectra of the SC6 molecule were calculated for different conformations, with the compressed cone conformation being the most stable. The replacement of tert-butyl groups with sulfonate groups resulted in an increase in the cavity size of calixarene molecules and changes in supramolecular properties.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
V. L. Furer, L. Potapova, D. Chachkov, I. M. Vatsouro, V. V. Kovalev, E. A. Shokova, V. Kovalenko
Summary: The IR spectra of calix[6]arenes with adamantylacetic acid and adamantyl substituents were studied, showing that formation of intramolecular H-bonds does not weaken cyclic cooperative H-bonds. Heating a sample to 180 degrees C destroys some H-bonds, but they can be restored upon cooling. Heating up to 355 degrees C leads to irreversible changes in the H-bonding system.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
V. L. Furer, L. I. Potapova, A. E. Vandyukov, D. V. Chachkov, I. M. Vatsouro, V. V. Kovalev, E. A. Shokova, V. I. Kovalenko
Summary: The IR and Raman spectra of two calixarene compounds were studied, showing that the dimerization of carboxyl groups is more favorable than tetramerization and with significant energy differences. The molecular calculations indicated a unique cone conformation in both dimeric and tetrameric complexes of the compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Physics, Applied
Qi Li, Lixia Zhu, Yu Wan, Yongfeng Wan, Jianbo Gao, Hang Yin, Ying Shi
Summary: Acceleration of ultrafast processes is crucial for enhancing the photoelectric conversion efficiency of dye-sensitized solar cells (DSSCs) based on hydrogen-bonded coumarin-methanol complexes. By introducing pressure as an external driver, both the internal conversion (IC) and intermolecular charge transfer (inter-CT) processes can be accelerated simultaneously without changing the molecular configuration. The acceleration of IC and inter-CT processes is achieved by enhancing intermolecular hydrogen bonds under pressure. This study provides a promising approach for boosting the photoelectric conversion efficiency of DSSCs.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Ilya S. Sosulin, Mariia A. Lukianova, Anastasia D. Volosatova, Vladimir D. Drabkin, Svetlana V. Kameneva
Summary: Hydrogen bonding between saturated alkanes and HX is a unique type of interaction. Experimental and ab initio studies on the HCN...C2H6 complex show that only one structure is stabilized under experimental conditions, in good agreement with previous rotational spectroscopy studies.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Applied
Xu Liang, Syed Najeeb-Uz-Zaman Haider, Yingjie Niu, Jianfeng Li, Weihua Zhu
Summary: The chiral perylene-porphyrin hybrids exhibit significant expansion in UV-vis absorption, fluorescence, and circular dichroism spectra, especially in the visible region. The optical and redox properties were analyzed in detail by comparing results obtained via optical spectroscopy and electrochemistry.
Article
Biochemistry & Molecular Biology
Michal Pochec, Katarzyna M. Krupka, Jaroslaw J. Panek, Kazimierz Orzechowski, Aneta Jezierska
Summary: This paper presents a multi-method approach to investigate the premelting behavior of n-octanol at both macroscopic and molecular levels. Experimental data, along with classical and quantum molecular dynamics simulations, reveal the mechanisms and molecular motions involved in the premelting process.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Andreea Dogaru, Adrian A. Apostol, Catalin Maxim, Mihai Raduca, Alexander S. Novikov, Alina Nicolescu, Calin Deleanu, Simona Nica, Marius Andruh
Summary: Two series of binary halogen-bonded co-crystals involving perfluorinated di- and triiodobenzene and azulene derivatives were reported. The crystal structures showed various interactions, including halogen-bonding interactions and aromatic stacking interactions. The supramolecular recognition in the co-crystals was influenced by the heteroatoms and size of the halogen-bond acceptors. The azulene moiety played a unique role in the formation and stabilization of supramolecular aggregates.
Article
Chemistry, Inorganic & Nuclear
Wei Zhang, Quan Gu, Xianliang Fu, Yanyan Wang, Yajun Jian, Huaming Sun, Ziwei Gao
Summary: Two non-noble metal complexes, Cobpy and Cubpy, act as cocatalysts for CO2 reduction and hydrogen evolution, respectively, and can be used to construct a hybrid system for photocatalytic syngas production. The CO/H-2 ratio can be precisely regulated within a wide range of 0:1-9:1 by controlling the content of the two complexes.
INORGANIC CHEMISTRY
(2023)
Article
Multidisciplinary Sciences
Qingyu Meng, Laura Abella, Yang-Rong Yao, Dumitru-Claudiu Sergentu, Wei Yang, Xinye Liu, Jiaxin Zhuang, Luis Echegoyen, Jochen Autschbach, Ning Chen
Summary: This study reports the stabilization of rare multiple-bond structures in diatomic actinide molecules through coordinative electron transfer. The U equivalent to N diatomic species was captured and stabilized in fullerene cages, and two diatomic clusterfullerenes were successfully synthesized and characterized. Crystallographic analysis and quantum-chemical calculations confirmed the presence of a U equivalent to N bond in the clusterfullerenes. This research provides an approach to stabilize actinide multiply bonded species.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Marta Choluj, Josep M. Luis, Wojciech Bartkowiak, Robert Zalesny
Summary: Infrared spectroscopy is widely used in chemical laboratories to study molecular structures. This study combines computational methods and analytical potential-based approaches to analyze the impact of external confinement on vibrational transition intensities and frequencies of hydrogen-bonded complexes.
FRONTIERS IN CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Alexey N. Bilyachenko, Ivan S. Arteev, Victor N. Khrustalev, Anna Y. Zueva, Lidia S. Shul'pina, Elena S. Shubina, Nikolay S. Ikonnikov, Georgiy B. Shul'pin
Summary: A family of octacopper cage methylsilsesquioxanes with prismatic structures has been synthesized and characterized. The distortion of the prismatic cages was found to be influenced by additional alkaline metal ions, solvating ligands, and encapsulating species. Opportunities for designing supramolecular 1D structures were identified, such as formate linkers between copper centers and crown ether-like contacts between cesium ions and siloxane cycles. The Cu8Cs2-based complex 4 exhibited high catalytic activity in alkane and alcohol oxidation reactions.
Article
Biochemistry & Molecular Biology
Gleb B. Yakovlev, Aleksei A. Titov, Alexander F. Smol'yakov, Andrey Yu. Chernyadyev, Oleg A. Filippov, Elena S. Shubina
Summary: The reaction between a cyclic trinuclear copper(I) or silver(I) pyrazolate complex and 1,1'-dimethyl-2,2'-bibenzimidazole can result in the formation of tetranuclear adducts decorated by one or two molecules of a diimine ligand. The coordination of the ligand can stabilize the formation of a tetrahedral core in the copper-containing complex and a distorted tetrahedron in the silver analog. Complexes with one diimine molecule possess two types of metals and exhibit significantly distorted central cores. Temperature decrease and solid-state structure activate triplet states, leading to phosphorescence. The silver-containing complex exhibits dual emission even at room temperature.
Article
Chemistry, Inorganic & Nuclear
Matthieu Cavailles, Oleg A. Filippov, Vincent Cesar, Noel Lugan, Dmitry A. Valyaev
Summary: The first manganese complex with a chiral N-heterocyclic carbene (NHC) ligand was synthesized and characterized. The existence of two isomers with distinct nu(CO) band patterns in solution was revealed by IR spectroscopy. DFT calculations explained their different spectroscopic properties as a result of attractive intramolecular interligand interactions.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Elena S. Osipova, Sergey A. Kovalenko, Ekaterina S. Gulyaeva, Nikolay V. Kireev, Alexander A. Pavlov, Oleg A. Filippov, Anastasia A. Danshina, Dmitry A. Valyaev, Yves Canac, Elena S. Shubina, Natalia V. Belkova
Summary: The acid-base characteristics of metal hydride complexes can be used to predict their activity in catalytic reactions. The polarity of the M-H bond changes during the formation of a non-covalent adduct with an acidic or basic partner, which is responsible for the subsequent hydrogen ion transfer.
Article
Chemistry, Inorganic & Nuclear
Elena S. Osipova, Daria V. Sedlova, Evgenii I. Gutsul, Yulia V. Nelyubina, Pavel V. Dorovatovskii, Lina M. Epstein, Oleg A. Filippov, Natalia V. Belkova, Elena S. Shubina
Summary: This study found that a series of bimetallic complexes catalyze formic acid decomposition into H2/CO2 under mild conditions without any organic base additives. The catalytic activity of the complexes increases with CH2-substitution of the O-bridges and the proton-donating ability of the Mo/W hydride. The best result was obtained with (tBuPCP)Pd(mu-OC)Mo(CO)2Cp (3), which showed complete conversion at 2 mol % loading in 30 min at 50 degrees C (TOF = 100 h-1). The experimental data also showed the involvement of palladium hydride species and the interaction of formates with Bro''nsted or Lewis acids in the catalytic cycle.
Article
Chemistry, Inorganic & Nuclear
Gautier Felix, Alena Kulakova, Saad Sene, Clement Charlot, Alexey N. Bilyachenko, Alexander A. Korlyukov, Alexander D. Volodin, Elena S. Shubina, Ilia G. Elizbarian, Yannick Guari, Joulia Larionova
Summary: We report the synthesis, structures, magnetic, and luminescence properties of a new series of tetranuclear lanthanide-based germsesquioxanes. These compounds exhibit characteristic Ln3+-based emission in solid state at room and liquid nitrogen temperature. The mixed Tb3+/Eu3+ compound works as a self-referenced ratiometric optical thermometer with a maximum relative sensitivity of 0.87% °C-1 achieved at 57.6 degrees C.
Article
Chemistry, Inorganic & Nuclear
Arina Olbrykh, Aleksei Titov, Alexander Smol'yakov, Oleg Filippov, Elena S. Shubina
Summary: The investigation studied the interaction of cyclic trinuclear silver(I) pyrazolate [AgPz](3) with pyridine-based chalcones through various spectroscopic techniques. The carbonyl group participated in coordination with metal ions, while non-covalent pi-pi/M-pi interactions played a major role in complex formation. The structures of the complexes were retained in both solution and solid state. Isomerization affected the complexation of anthracene-containing chalcones, with E-isomer seeking a planar structure and Z-isomer showing chelating coordination. The complexation of anthracene-containing chalcones allowed a change in emission nature, while phenyl-substituted chalcone demonstrated a significant shift in emission energy compared to the free base when complexed with a macrocycle.
Article
Chemistry, Multidisciplinary
Alexey N. Bilyachenko, Evgenii I. Gutsul, Victor N. Khrustalev, Pavel V. Dorovatovskii, Elena S. Shubina, Yannick Guari, Gautier Felix, Joulia Larionova, Abdallah G. Mahmoud, Armando J. L. Pombeiro
Summary: The study presents a new feature in the self-assembly of manganese-based phenylsilsesquioxanes and investigates the influence of acetone solvates on cage structure formation. A series of new manganese-based silsesquioxane complexes with different ligands were synthesized and characterized. Several compounds exhibit unique cagelike metallasilsesquioxane molecular architectures. The catalytic performance of a representative precatalyst was examined for the microwave-assisted oxidation reaction.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Inorganic & Nuclear
Alexey N. Bilyachenko, Evgenii I. Gutsul, Victor N. Khrustalev, Olga Chusova, Pavel V. Dorovatovskii, Vusala A. Aliyeva, Ana B. Paninho, Ana V. M. Nunes, Kamran T. Mahmudov, Elena S. Shubina, Armando J. L. Pombeiro
Summary: This study reports a novel family of cage manganesesilsesquioxanes prepared via complexation with bathophenanthroline. The compounds exhibit several unprecedented cage metallasilsesquioxane structural features and show fungicidal activity and catalytic effects.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Alexey N. Bilyachenko, Ivan S. Arteev, Victor N. Khrustalev, Lidia S. Shul'pina, Alexander A. Korlyukov, Nikolay S. Ikonnikov, Elena S. Shubina, Yuriy N. Kozlov, Nuno Reis Conceicao, M. Fatima C. Guedes da Silva, Kamran T. Mahmudov, Armando J. L. Pombeiro
Summary: Nonanuclear Cu5Cs4-based phenylsilsesquioxanes exhibit unprecedented Si-14-based cyclic silsesquioxane ligand, nontrivial nuclearity, supramolecular organization, and catalytic activity in the mild oxidative functionalization of alkanes and alcohols, and in the Baeyer-Villiger oxidation of cyclohexanone, and in the tandem cyclohexane oxidation/B-V oxidation of cyclohexanone.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Gautier Felix, Saad Sene, Alena Kulakova, Alexey N. Bilyachenko, Victor N. Khrustalev, Elena S. Shubina, Yannick Guari, Joulia Larionova
Summary: In this article, the synthesis, structures, and luminescent properties of a series of tetranuclear lanthanide-silsesquioxane compounds were reported. The impact of different combinations of lanthanide ions on magnetic and photo-luminescent properties was investigated.
Review
Chemistry, Multidisciplinary
N. V. Kireev, O. A. Filippov, L. M. Epstein, E. S. Shubina, N. V. Belkova
Summary: This review focuses on the reactivity of dinitrogen complexes of group 6 metals with phosphine ligands. It identifies the main stages of N-2 reduction and factors affecting the reaction efficiency. The protonation of the coordinated N-2 molecule, which occurs through alternating proton and electron transfer steps, is highlighted as a key step in the catalytic cycle of nitrogen reduction.
RUSSIAN CHEMICAL BULLETIN
(2023)
