Article
Chemistry, Inorganic & Nuclear
Sweta Yadav, Gopabandhu Panigrahi, Sambit S. S. Rout, Kandalam Ramanujachary, Manish K. Niranjan, Jai Prakash
Summary: This article reports a new mixed transition metal containing quaternary chalcogenide, ScFeSb3S7, which shows semiconductor properties. The low thermal conductivity of the compound also suggests potential applications in thermal conduction.
SOLID STATE SCIENCES
(2023)
Article
Chemistry, Physical
Soumia Merazka, Mohammed Kars, Thierry Roisnel, Mohamed Sidoumou
Summary: The crystal structures of three novel germanium tungstates were studied using single-crystal X-ray diffraction and density functional theory (DFT) calculations. These structures have distorted MO6 (M = Ge/W) octahedra, forming infinite zigzag chains. In Ge x W 1-x O 3 (x - 1/4, 1/2 ), a transition from semiconducting to metallike behavior was observed due to germanium's lower valence acting as a p-type semiconductor. Ge x W 1-x O 3 (x - 1/4, 1/2 ) showed strong reflectivity and absorption in the near-infrared region and weak reflectivity and absorption in the visible region. Ge 1-x WO 4 (x - 0.2) exhibited a narrow band gap (0.89 eV) due to Ge-vacancies, leading to increased absorption and reflectivity in the visible region compared to GeWO4. (c) 2023 Elsevier B.V. All rights reserved.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
S. Kazim, D. Mastrippolito, P. Moras, M. Jugovac, T. Klimczuk, M. Ali, L. Ottaviano, R. Gunnella
Summary: We investigated the challenging CrCl3 surface using photon energy dependent photoemission (PE). By studying the core and valence electrons of cleaved single crystals in either ultra-high vacuum (UHV) or air, we confirmed the atomic composition with respect to the expected bulk atomic structure. The presence of a stable, but only partially ordered Cl-O-Cr surface was revealed by a common spectroscopic denominator. Through analysis of multiplet components, we quantified the electron charge transfer and the reduced crystal field due to the established polarization field. The methodology used in this study can have a significant impact on determining the structure of ordered sub-oxide phases in mono or bi-layer Cr trihalides.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Mathias Jorgensen, Young-Su Lee, Mark Paskevicius, Bjarne R. S. Hansen, Torben R. Jensen
Summary: Efficient development of new solid-state electrolytes based on closo-boraces relies on a thorough understanding of their crystal structures and trends. Crystal structures of anhydrous decahydro-closo-decaborates of divalent cations (Sr2+ and Mn2+) were presented, expanding the library of available closo-borate compounds. The structures of the compounds are dissimilar, with distorted bcc- or helical anion sublattice, as well as different coordination environments for the cations. Additionally, crystal structures of hydrates were solved, and the hydrogen bond network was investigated, providing insights for designing new materials with high ionic conductivity.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Evgeniy Chistyakov, Pavel Yudaev, Yulia Nelyubina
Summary: The synthesized compound was characterized using NMR spectroscopy and mass spectrometry, and the crystal structure was determined by X-ray diffraction study.
Article
Chemistry, Multidisciplinary
Animesh Biswas, Jorg-M Neudoerfl, Nils E. Schlorer, Albrecht Berkessel
Summary: Azolium enolates and acyl azolium cations serve as crucial intermediates in N-heterocyclic carbene (NHC) catalyzed reactions, with acetyl azolium enolates showing selective reactivity towards alcohol nucleophiles. The formation of esters is proposed to originate from azolium enolate intermediates rather than acyl azolium cations.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Lekhraj Meena, N. L. Heda, Seema K. Meena, Deepika Mali, Pooja K. Joshi, B. L. Ahuja
Summary: This study measured the electron momentum densities (EMDs) of divalent high-Z perovskites EuTiO3 and EuZrO3 using a 20 Ci 137Cs Compton spectrometer. Theoretical directional and isotropic Compton profiles (CPs) were deduced for both perovskites using a linear combination of atomic orbitals (LCAO) scheme with density functional theory (DFT). The WC1LYP scheme was identified as a better prescription for both perovskites. Moreover, the bonding nature and electronic properties of these compounds were analyzed.
RADIATION PHYSICS AND CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
A. Subashini, V. Veeramani, K. Thamaraiselvi, Aurelien Crochet, Priya Rose, Reji Philip, R. Ramesh Babu, K. Ramamurthi
Summary: Benzylideneaniline compounds BBFA and BBMOA were synthesized and characterized in terms of crystal structure, functional groups, thermal properties, optical performance, and biological activities through various experiments in this study.
Article
Chemistry, Multidisciplinary
Zhaowen Dong, Andrzej Sienkiewicz, Abdusalom A. Suleymanov, Cesare Berton, Farzaneh Fadaei-Tirani, Rosario Scopelliti, Kay Severin
Summary: This study describes a biselenolene ligand with unique electronic properties, exhibiting diamagnetic nature and redox activity, allowing for the isolation of stable radicals and unconventional coordination chemistry.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Physical
Xiuyu Wang, Zhinan Qi, Tao Tao, Binxin Leng, Wen Xu, Jiajun Ma, Mingming Wang
Summary: Pure Sn(MoO4)(2) nano-sized particles and Ni-doped samples were synthesized by co-precipitation method, showing high ethanol sensitivity after thermal treatment. Ni doping can further improve the ethanol sensitivity, possibly due to the crystalline structure and the role of Ni.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Inorganic & Nuclear
Subhendu Jana, Gopabandhu Panigrahi, Bikash Tripathy, Sairam K. Malladi, Manish K. Niranjan, Jai Prakash
Summary: This study reports the synthesis and properties of a new quaternary sulfide, Ba3.14(4)Sn0.61(1)Bi2.39(1)S8. The crystal structure of the compound is found to be non-stoichiometric and consists of infinite chains of Sn and Bi, separated by Ba ions. The polycrystalline sample shows characteristics of a semiconductor with a direct bandgap and exhibits extremely low thermal conductivity. The study also includes theoretical calculations on the electronic structure and chemical bonding of the compound.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Hayato Moriyama, Kazuya Otsubo, Kunihisa Sugimoto, Shogo Kawaguchi, Hiroshi Kitagawa
Summary: This paper presents a new one-dimensional halogen-bridged dinuclear-metal complex with a bulky pendant ligand. The strain caused by the bulky ligand leads to the achievement of a pure alternate charge-polarization state. This study is significant for designing low-dimensional materials to achieve new electron-lattice coupled electronic states.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Tsutomu Kanno, Hiromasa Tamaki, Masato Yoshiya, Hiroshi Uchiyama, Sachiko Maki, Masaki Takata, Yuzuru Miyazaki
Summary: A study on Mg3Sb2 revealed it to be heavily disordered with Frenkel defects and charge-neutral defect complexes. This compound exhibits exotic n-type dopability and a deviation from the standard temperature dependency in terms of thermal conductivity.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Polymer Science
Xiang Shi, Pierre-Antoine Albouy, Pascale Launois
Summary: This study presents a different view that the evolution of X-ray patterns reflects changes in crystalline texture rather than polymorphism. This enables a quantitative description of X-ray fiber patterns but also highlights some fundamental structural issues.
Article
Chemistry, Multidisciplinary
Samuel R. Baird, Emanuel Hupf, Ian C. Watson, Michael J. Ferguson, Eric Rivard
Summary: A tetramer shaped indium(I) organometallic compound supported by anionic N-heterocyclic olefin ligands is reported. The monomeric unit of this compound shows both Lewis acidic and basic properties at indium, and the steric profile of the N-heterocyclic olefin ligand enables the isolation of a rare monomeric imide.
CHEMICAL COMMUNICATIONS
(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)