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, Inorganic & Nuclear
Alexey S. Kubasov, Evgeniy S. Turyshev, Ivan Novikov, Olga M. Gurova, Polina A. Starodubets, Aleksei Golubev, Konstantin Yu Zhizhin, Nikolay T. Kuznetsov
Summary: In this study, the method proposed by Gabel for the preparation of mono- and di-S,S-substituted derivatives of sulfanyl-closo-dodecaborate anion was extended to derivatives of the closo-decaborate anion. The Fukui functions for the nucleophilic attack of the S-atom in different anions were calculated using the Hirshfeld approach, showing that the nucleophilicity in the [B10H9SH](2-) anion was significantly lower compared to other compounds, consistent with experimental data.
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
Crystallography
Svetlana E. Nikiforova, Nadezhda A. Khan, Alexey S. Kubasov, Yurii V. Koshchienko, Anatolii S. Burlov, Lyudmila N. Divaeva, Lyudmila V. Goeva, Varvara V. Avdeeva, Elena A. Malinina, Nikolay T. Kuznetsov
Summary: A series of Schiff base derivatives with different linker groups were synthesized and characterized. During the coordination process, ligand L-3 underwent degradation and degradation products were obtained. X-ray diffraction and Hirshfeld surface analysis were performed for structural characterization.
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
Biochemistry & Molecular Biology
Aleksei Golubev, Alexey S. Kubasov, Alexander Yu Bykov, Andrey P. Zhdanov, Grigorii A. Buzanov, Alexander A. Korlyukov, Konstantin Yu Zhizhin, Nikolay T. Kuznetsov
Summary: A series of compounds based on perbrominated disubstituted sulfonium derivatives of the closo-decaborate anion were synthesized and characterized. The study revealed the effect of different alkyl groups on the intermolecular interactions, and provided valuable insights into the molecular structure and properties of these compounds.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Willi Keller, Joachim Ballmann, Menyhart B. Sarosi, Jindrich Fanfrlik, Drahomir Hnyk, M. B. Sarosi
Summary: Six-vertex closo-TeB5Cl5 (1) and twelve-vertex closo-TeB11Cl11 (2) telluraboranes were prepared by co-pyrolysis of B2Cl4 with TeCl4 at temperatures between 360 degrees C and 400 degrees C in vacuo. Both compounds are sublimable, off-white solids, and their structures were characterized by various spectroscopic techniques. The octahedral structure of 1 was confirmed by X-ray diffraction analysis. This is the first example of a polyhedral telluraborane with a cluster size smaller than 10 vertices.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
K. M. Chandini, Fares Hezam Al-Ostoot, T. N. Lohith, Murad Q. A. Al-Gunaid, Basheer M. Al-Maswari, M. A. Sridhar, Shaukath Ara Khanum
Summary: The compound ethyl 2-(5-methyl-2-oxopyridin-N-yl)acetate (OPA) has been synthesized and characterized. The molecular structure was confirmed by X-ray diffraction. The compound exhibits C-H center dot center dot center dot O type of intermolecular interaction and is stabilized by C-H center dot center dot center dot pi and pi - pi interaction. The energy frameworks show that dispersion energy is predominant. The energy gap between the molecular orbitals HOMO and LUMO in different phases is calculated. The charge distribution and noncovalent interactions in the molecule are analyzed.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Review
Chemistry, Inorganic & Nuclear
V. V. Avdeeva, E. A. Malinina, N. T. Kuznetsov
Summary: Boron cluster anions have attracted the interest of chemists due to their electronic structures, geometry, and chemical behavior. This review discusses the coordination ability of various boron cluster anions and their reactions with metals.
COORDINATION CHEMISTRY REVIEWS
(2022)
Article
Chemistry, Physical
Ruchi Gaur
Summary: A new bischalcone BCH has been synthesized and characterized. The formation of supramolecular architecture is attributed to C-H...O and C-H...Jc intermolecular non-covalent interactions. Comprehensive Hirshfeld surface analysis and 2D fingerprint plots reveal the presence of these interactions and the contributions of individual atoms. The dominance of dispersion energy is demonstrated by Hirshfeld energy framework calculations. DFT calculations provide energetic evaluation of the non-covalent interactions.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Asma Bibi, Imtiaz Khan, Hina Andleeb, Jim Simpson, Muhammad Nawaz Tahir, Shahid Hameed, Antonio Frontera
Summary: Tetrazoles are nitrogen-rich heterocycles with diverse medicinal properties and broad pharmaceutical potential. Research has shown that tetrazoles, due to their higher nitrogen atom content and lone pairs, offer the opportunity to control structural topology through non-covalent interactions, resulting in the formation of various supramolecular architectures.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
A. Golubev, A. S. Kubasov, A. Yu Bykov, K. Yu Zhizhin, N. T. Kuznetsov
Summary: The study investigated the reaction of sulfonium closo-decaborate derivatives containing carboxyl groups with sulfuryl chloride as a halogenating agent, resulting in fully halogenated products. The structure of one of the products was confirmed using various spectroscopic techniques and further established through single crystal X-ray diffraction analysis.
Article
Chemistry, Multidisciplinary
Shangxin Wei, Benjamin Peerless, Lukas Guggolz, Stefan Mitzinger, Stefanie Dehnen
Summary: In this study, a series of clusters were synthesized by reacting Ge/As anions with [MPh2] (M=Zn, Cd, Hg; Ph=phenyl). The choice of reactants was found to influence the structure of the resulting clusters. Quantum chemistry calculations confirmed the compositions and provided insight into the structural peculiarities. Additionally, the impact of different [MR2] reactants was investigated.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Abdelmaoujoud Taia, Brahim El Ibrahimi, Fouad Benhiba, Muhammad Ashfaq, Muhammad Nawaz Tahir, Mohamed Essaber, Abdeljalil Aatif, Tuncer Hokelek, Joel T. Mague, Nada Kheira Sebbar, El Mokhtar Essassi
Summary: A series of 1,2,3-triazole derivatives containing the eugenol ring were synthesized using click chemistry method, characterized by NMR spectroscopy and confirmed by X-ray diffraction. Predicted spectral data were obtained using density functional theory, and closest contacts between active atoms of the compounds were identified through Hirshfeld surface analyses. Experimental results suggest compound 4 can act as a good acidic corrosion inhibitor for iron.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Hong Chen, Yanyan Wang, Qingjie Liu, Yanchun Guo, Shuxia Cao, Yufen Zhao
Summary: This paper introduces a CuX-mediated regioselective halogenation reaction of 2-phenylimidazo[1,2-a]pyridine in the presence of oxygen. The reaction provides an effective method for the production of C-3 halogenated 2-phenylimidazo[1,2-a]pyridines with high yield. The proposed mechanism involves the formation of title compounds via a 2-phenylimidazo[1,2-a]pyridine-CuX complex intermediate. The structure of representative compounds is determined using the single crystal XRD method. The electronic structure analysis explains the absorption and emission characteristics as well as the large Stokes shifts.
CHINESE JOURNAL OF CHEMISTRY
(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
Biochemistry & Molecular Biology
Elena A. Malinina, Ivan I. Myshletsov, Grigorii A. Buzanov, Alexey S. Kubasov, Irina V. Kozerozhets, Lyudmila V. Goeva, Svetlana E. Nikiforova, Varvara V. Avdeeva, Konstantin Yu. Zhizhin, Nikolay T. Kuznetsov
Summary: Nanocrystalline cobalt monoboride was synthesized by thermal decomposition of precursors [Co(DMF)(6)][An], where [An] = [B12H12](2-) (1), [trans-B20H18](2-) (2) or [B10Cl10](2-) (3) in an argon atmosphere. Three new salt-like compounds 1-3 were obtained by the reaction of Co(NO3)(2) with (Et3NH)(2)[An]. Characterization of the annealed products 1a-3a revealed the presence of BN and CoB for 1a, a higher CoB:BN ratio for 2a with decreased crystallinity, and only CoB for 3a. TEM analysis showed that 1a and 2a had small particle sizes (10-15 nm) and a normal size distribution, while 3a had large particles (200-350 nm) with a broad distribution.
Article
Multidisciplinary Sciences
Alexander A. A. Sapronov, Alexey S. S. Kubasov, Victor N. N. Khrustalev, Alexey A. A. Artemjev, Gleb M. M. Burkin, Evgeny A. A. Dukhnovsky, Alexander O. O. Chizhov, Andreii S. S. Kritchenkov, Rosa M. M. Gomila, Antonio Frontera, Alexander G. G. Tskhovrebov
Summary: A series of substituted 1,2,4-selenodiazolium tetraphenylborate complexes were synthesized and characterized. The utilization of tetraphenylborate anion promoted the formation of assemblies exhibiting selenium-n interactions. The strength of the Se center dot center dot center dot pi chalcogen bonds was estimated using density functional theory calculations, and the ChBs were characterized using QTAIM and NCI plot methods.
Article
Chemistry, Multidisciplinary
Alexey A. Artemjev, Alexey S. Kubasov, Vladimir P. Zaytsev, Alexander V. Borisov, Andreii S. Kritchenkov, Valentine G. Nenajdenko, Rosa M. Gomila, Antonio Frontera, Alexander G. Tskhovrebov
Summary: A new [3+2] cycloaddition reaction between 2-pyridylselenyl halides or trifluoroacetates and isocyanates is reported in this study. This new convenient method allows the synthesis of novel 3-oxo-1,2,4-selenodiazolium scaffolds that cannot be accessed by known methods. The reaction proceeds efficiently for a wide range of substrates under mild conditions and enables the preparation of cationic 3-oxo-1,2,4-selenodiazolium salts with high yields. The mechanism of the reaction was analyzed using DFT calculations, revealing its concerted nature. The Se-containing heterocycles synthesized in this study were shown to be easily tunable donors of chalcogen bonding in the solid state.
CRYSTAL GROWTH & DESIGN
(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, Inorganic & Nuclear
Elena A. Malinina, Alexey S. Kubasov, Evgenii Yu. Matveev, Artemii I. Nichugovskii, Svetlana E. Nikiforova, Lyudmila V. Goeva, Varvara V. Avdeeva, Konstantin Yu. Zhizhin, Nikolay T. Kuznetsov
Summary: A systematic investigation on the reactivity of hydroxy-substituted derivative of closo-dodecaborate anion [B12H11OH]2- in silver(I) and lead(II) complexation, with the presence of various organic ligands, has been conducted. Several salts and complexes of silver(I) and lead(II) with different compositions and structures have been synthesized and characterized. X-ray diffraction analysis revealed the structures of polymeric {Ag2(bipy)2[B12H11OH]}n, binuclear [Ag2(bpa)2[μ-B12H11OH]] silver(I) complexes, dimeric binuclear lead(II) complex [Pb(bipy)2[μ-B12H11OH]]2, as well as salts CsNO3•Cs2[B12H11OH] and (Hbpa)2[B12H11OH]. The coordination of the boron cluster anion by metal atoms is achieved through the formation of three-center two-electron MHB bonds with the BH groups of the polyhedron and the involvement of the oxygen atom of the substituent in metal coordination, with co-crystallization of several bond and positional isomers observed in the structures of silver(I) complexes.
Article
Chemistry, Inorganic & Nuclear
Evgenii Yu. Matveev, Varvara V. Avdeeva, Alexey S. Kubasov, Konstantin Yu. Zhizhin, Elena A. Malinina, Nikolay T. Kuznetsov
Summary: In this study, mixed-ligand lead(II) complexes with 2,2'-bipyridyl and [B10H9OH](2-) or monosubstituted hydroxy-substituted closo-decaborate anions with a pendant hydroxy group were synthesized and characterized by IR and multinuclear NMR spectroscopies. The structures of a binuclear complex [Pb(bipy)(2)[B10H9OH]](2)·CH3CN, a mononuclear complex [Pb(bipy)(2)[B10H9O(CH2)2O(CH2)2OH]]·0.5bipy·CH3CN, and a polymeric complex [Pb(bipy)[B10H9O(CH2)5O(CH2)2OH]](n) were determined by single-crystal X-ray diffraction. The coordination polyhedra of lead(II) in these compounds are formed by N atoms from bipy molecules, O atoms of the substituents, and BH groups of the boron cage.
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
Chemistry, Inorganic & Nuclear
Svetlana E. Nikiforova, Alexey S. Kubasov, Alexandra G. Son, Aleksey Golubev, Irina Kozerozhets, Anatolii S. Burlov, Lyudmila N. Divaeva, Varvara V. Avdeeva, Elena A. Malinina, Nikolay T. Kuznetsov
Summary: In this study, new ligands were synthesized and their behavior in the complexation with cadmium(II) was studied. The structures of the resulting complexes were determined using single-crystal X-ray diffraction. The luminescent properties of the complexes were analyzed through UV-vis absorption spectroscopy and quantum-chemical calculations.
INORGANICA CHIMICA ACTA
(2023)
Article
Chemistry, Inorganic & Nuclear
Varvara V. Avdeeva, Alexey S. Kubasov, Alexey V. Golubev, Sergey A. Anufriev, Igor B. Sivaev, Svetlana E. Nikiforova, Lyudmila V. Goeva, Elena A. Malinina, Nikolay T. Kuznetsov
Summary: Reactions of [B11H11]2- with copper(I) and silver(I) complexes [(Ph3P)3MX] (M = Cu, X = Cl; M = Ag, X = NO3) led to the formation of metallaboranes (Bu4N)3[commo-M(B11H11)2] instead of M-H-B complexes. The crystal structure of (Bu4N)3[Ag(B11H11)2] was determined using single-crystal X-ray diffraction. Hirschfeld surface analysis and DFT calculations were conducted for both metallaboranes [M (B11H11)2]3- (M = Cu, Ag).
INORGANICA CHIMICA ACTA
(2023)
Article
Chemistry, Inorganic & Nuclear
Varvara V. Avdeeva, Viktor I. Privalov, Alexey S. Kubasov, Svetlana E. Nikiforova, Elena A. Malinina, Nikolay T. Kuznetsov
Summary: Two isomers of macropolyhedral boron cluster [B20H18]2- have been synthesized as salts {(Ph3P)2N}2[trans- B20H18] and {(Ph3P)2N}2[iso-B20H18]. The structures of both compounds have been studied by various techniques including 1H and 11B NMR spectroscopy, IR spectroscopy, and single-crystal X-ray diffraction. The analysis of the structures of both isomers was based on the results of 2D COSY 11B NMR and X-ray diffraction data.
INORGANICA CHIMICA ACTA
(2023)
Article
Crystallography
Svetlana E. Nikiforova, Nadezhda A. Khan, Alexey S. Kubasov, Yurii V. Koshchienko, Anatolii S. Burlov, Lyudmila N. Divaeva, Lyudmila V. Goeva, Varvara V. Avdeeva, Elena A. Malinina, Nikolay T. Kuznetsov
Summary: A series of Schiff base derivatives with different linker groups were synthesized and characterized. During the coordination process, ligand L-3 underwent degradation and degradation products were obtained. X-ray diffraction and Hirshfeld surface analysis were performed for structural characterization.
Article
Chemistry, Physical
Xinlei Chen, Shiyi Chen, Xuele Lin, Jingxuan Zhou, Xingjun Gao, Yaoqi Zhen, Xiaodan Ma, Shouwen Jin, Linfang Shi, Hui Liu, Daqi Wang
Summary: Nine mixed-ligand Cd2+ complexes with different geometric structures were synthesized and characterized. The complexes exhibit various coordination modes and form both intra- and intermolecular hydrogen bonds.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Rupali Mahajan, Abhishek Sharma, Bhagyashree Patra, Lijo Mani, Parul Grover, Sandeep Kumar, Santosh Kumar Guru, Gananadhamu Samanthula, Amol G. Dikundwar, Amit Asthana
Summary: This research article provides a comprehensive characterization and toxicological assessment of a photoisomeric impurity of the antianemic drug Roxadustat. The impurity has a distinct structure compared to the drug and its formation due to light exposure is a concern. Through various experiments, including single crystal XRD, physicochemical characterization, and in vitro cytotoxicity assays, the researchers confirmed the structure of the impurity, evaluated its conversion with Roxadustat, and assessed its toxicological activity. These findings contribute to the understanding of drug stability, safety, and formulation development.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Laila S. Alqarni, Azzah M. Alghamdi, Nuha Y. Elamin, A. Rajeh
Summary: The solution casting method was used to produce a new type of nanocomposites made of chitosan, gelatin, and co-doped ZnO nanoparticles. The addition of 3.5% co-doped ZnO nanoparticles improved the physicochemical characteristics and antimicrobial effects of the nanocomposites, indicating their significant potential in food packaging and energy storage.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ruchi Gaur
Summary: The structure and intermolecular interactions of a newly synthesized bis-chalcone THXA were studied using experimental and computational methods. The importance of non-covalent interactions such as pi center dot center dot center dot pi, C-H center dot center dot center dot S, and C-H center dot center dot center dot pi was revealed.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Andrii Bazylevich, Leonid Patsenker, Sarit Aviel-Ronen, Gary Gellerman
Summary: Drug combination therapy is commonly used for treating various skin disorders, but its effectiveness is often limited. In this study, researchers synthesized conjugates of anti-pigmenting drugs and hyaluronic acid (HA) to improve treatment efficacy. These HA-drug conjugates exhibited measurable drug release profiles and demonstrated superior depigmentation effects compared to control groups in a swine model.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Xiaodan Ma, Xinlei Chen, Yaoqi Zhen, Xunjie Zheng, Chengzhe Shi, Shouwen Jin, Bin Liu, Bin Chen, Daqi Wang
Summary: Cocrystallization experiments between minoxidil and aryl acids coformers resulted in the successful formation of multi-component samples. The nature of these samples was determined using various techniques and their structural and supramolecular aspects were investigated. The outcomes revealed the importance of nonbonding contacts and different types of interactions in stabilizing and expanding the crystal structures.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Najla A. Alshaye, Magdy A. Ibrahim, Al-Shimaa Badran
Summary: The chemical behavior of 3-substituted-6,8-dimethylchromones towards phenylhydrazine was examined. Different reaction conditions produced various products, and the molecular geometries and reactivity descriptors of the compounds were also investigated. The results suggest that these compounds are suitable for nonlinear optical applications.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah
Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang
Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang
Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang
Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa
Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie
Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen
Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra
Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
