Article
Chemistry, Physical
Aram M. Petrosyan, Bikshandarkoil R. Srinivasan
Summary: The recently published paper on the spectroscopic evaluation of nonlinear optical materials growth dynamics was found to be completely erroneous. The substance studied was not alanine adipate as claimed, but adipic acid, which is unable to show second harmonic activity.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
K. Kosev, N. Petrova, I. Georgieva, R. Titorenkova, R. Nikolova
Summary: The crystal structures of newly obtained magnesium complexes are reported to crystallize in the same space group, exhibiting isotypical structures with corresponding chlorides and bromides. Experimental and computational analyses characterized the complexes' properties and stability, showing that urea plays a more crucial role in magnesium coordination compared to water.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Engineering, Electrical & Electronic
S. Packiaraj, L. Kousalya, A. Pushpaveni, S. Poornima, H. Puschmann, S. Govindarajan
Summary: Molecules with functional groups like amine and carboxyl can promote co-crystal growth, but large differences in pKa values may lead to the formation of salts instead of true co-crystals. A salt with enhanced antioxidant activity was prepared by crystallizing pyrazine-2-carboxylic acid with aminoguanidine, showing the crucial role of the hydrazinic moiety in the aminoguanidinium salt.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Chemistry, Physical
Tetiana Koksharova, Yurii Slyvka, Oleksandra Savchenko, Taras Mandzii, Serhii Smola
Summary: Through synthesis and study, it is found that the nature of metal ions plays a decisive role in the organization of coordination compounds and their photoluminescent properties. The synthesized coordination compounds may have potential as luminescent materials.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Applied
Chaeyeon Lee, Sojeong Lee, Sang Wook Kang
Summary: The study aims to enhance the properties of porous membranes by addressing the limitations associated with phase separation. By using cellulose acetate and citric acid, the researchers were able to fabricate membranes with improved mechanical strength and thermal stability. The cross-linking effect of citric acid resulted in a more uniform pore structure and higher porosity.
CARBOHYDRATE POLYMERS
(2024)
Article
Polymer Science
Kohji Tashiro, Masahiro Okura
Summary: A novel fluorine polymer, tetrafluoroethylene-vinyl alcohol (TFE-VA) copolymer, has been studied for its crystal structure and thermally-induced phase transition using X-ray diffraction and infrared spectroscopy. The copolymer exhibits three types of crystalline modification under different crystallization conditions, with transitions between beta, high-temperature alpha(HT), and low-temperature alpha(LT) forms observed. The chain packing structures are stabilized by hydrogen bonds of F···H-O and O···H-O types in these crystalline phases.
Article
Chemistry, Physical
Marcin Swiatkowski, Suneel Lanka, Agnieszka Czylkowska, Katarzyna Gas, Maciej Sawicki
Summary: This study synthesized and crystallized a new coordination compound of copper and tiglic acid, named tetrakis(mu-tiglato)bis(tiglic acid)dicopper(II), and analyzed its structure and intermolecular interactions using X-ray diffraction measurement and Hirshfeld analysis. The compound was also characterized in terms of infrared absorption, thermal, and magnetic properties, revealing antiferromagnetic coupling of copper ions.
Article
Chemistry, Multidisciplinary
Sergey N. Volkov, Sergey M. Aksenov, Valentina A. Yukhno, Rimma S. Bubnova, Alexey Povolotskiy, Maxim Yu Arsent'ev, Valery L. Ugolkov, Maria G. Krzhizhanovskaya
Summary: Temperature-dependent structural investigations were conducted on layered pentaborate NaSr[B5O9], showing slightly anisotropic thermal expansion behavior and an increase in monoclinic beta angle above 600 degrees C. The structure type strongly depends on the ionic radii difference between alkaline A(+) and alkaline-earth B2+ cations. Furthermore, ab initio calculations revealed the instability of the compound KCa[B5O9] due to size mismatch of the K+ and Ca2+ cations.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Inorganic & Nuclear
Mikhail A. Volkov, Anton P. Novikov, Nataliya E. Borisova, Mikhail S. Grigoriev, Konstantin E. German
Summary: Researchers have synthesized and studied the first polyoxorhenate(VII) compound, pyrazolium polyoxorhenate, and two new rhenium(VII) and technetium(VII) salts. The structure and interactions of these compounds were investigated and described. The polyoxorhenate was formed in the presence of the buffering agent pyrazole.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Zixuan Hao, Xiaowei Lv, Wenxin Hou, Xiang Liu
Summary: The study successfully synthesized square-like BiOCl single-crystals with high exposed (001) facets via a facile and citric acid modulated hydrothermal route (BOC(CA). The key feature of this method is using only citric acid as a structure-directing agent to adjust the structure, providing not only a facile method for the preparation of highly active catalysts, but also new insights on the structure regulation of catalysts.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Alexander J. Stirk, Fabio E. S. Souza, Jenny Gerster, Fatemeh M. Mir, Avedis Karadeolian, Allan W. Rey
Summary: The VAT technique utilizes vaporized solvents to produce pharmaceutical co-crystals and salts, while repurposing industrial hardware allows for crystallization of solid forms with minimal and reusable/recyclable solvents, significantly reducing the environmental impact of such transformations.
Article
Chemistry, Inorganic & Nuclear
Cory J. Windorff, Maria J. Beltran-Leiva, Thomas E. Albrecht-Schonzart, Zhuanling Bai, Cristian Celis-Barros, Conrad A. P. Goodwin, Zachary Huffman, Noah C. McKinnon, Joseph M. Sperling
Summary: The interplay between bond strength and covalency in AnO(2)Cl(2)(OPcy(3))(2) complexes was examined, revealing that the Pu-OPcy(3) interaction is stronger than the Pu-Cl interaction due to electron density accumulation. Coordination of equatorial ligands slightly weakens the Pu Oyl interactions compared to the free gas phase ion.
DALTON TRANSACTIONS
(2021)
Review
Food Science & Technology
Ming Zhang, Hongyu Jia, Bin Wang, Chao Ma, Fatao He, Qi Fan, Wei Liu
Summary: Citric acid (CA) treatment is a convenient and environmentally friendly method to modify starch, and this paper summarized the effects of CA modification on various properties of starch. The review also discussed the current application status and future development trends of CA modified starch, highlighting its importance for targeted utilization.
Article
Chemistry, Physical
Asad Ali, Young-Han Shin
Summary: In this study, we utilized USPEX and VASP to discover three new structures of 2D GexSy compounds, and analyzed their electronic structures and thermal conductivity properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Applied
Mengman Wang, Yan Li, Chaowei Ma, Zhiguo Zhang, Liping Guo, Ming Huang, Jingxin Sun
Summary: The physicochemical properties of myofibrillar proteins can be modulated through rational acid treatment to achieve limited protein stabilization. The stability of native and thermally induced myofibrillar protein particles was studied at varying pH values (2.5-4.5) using citric acid solutions. The addition of citric acid improved the dispersion and stability of the thermally induced myofibrillar protein particles at pH 2.5. Adjusting the pH to 2.5 also increased the protein content and reduced the size of the particles.
FOOD HYDROCOLLOIDS
(2023)
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)