Article
Chemistry, Physical
Girishma Grover, John D. Tovar, Miklos Kertesz
Summary: Quinonoid ground state polymers are rare, and this study aims to expand the portfolio of such systems. The diradical character is a useful parameter to classify polymer ground states. The diradical character of quinonoid systems is correlated with the size, interring C-C distance, and singlet-triplet energy gaps.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Inorganic & Nuclear
Haihan Yan, Botao Wu, Junnian Wei, Wen-Xiong Zhang
Summary: In this study, rare-earth bis-(diazabutadiene) diradical complexes [(DAD)(2)RE-(BH4)] [RE = Yb (1), Sm (2)] were synthesized and studied. The different coordination geometries and exchange coupling of Yb(1) and Sm(2) resulted in different spectral behaviors, with the LLCT transition being clearly observed in Yb(1) but not in Sm(2). These findings expand the experimental examples of rare-earth bridged-diradical models in rare-earth systems.
INORGANIC CHEMISTRY
(2023)
Review
Cell Biology
Giovanna De Simone, Diego Sbardella, Francesco Oddone, Alessandra Pesce, Massimo Coletta, Paolo Ascenzi
Summary: Neuroglobin (Ngb), the third member of the globin family, shares structural similarities with myoglobin and hemoglobin, and plays an important role in tissue and organ protection. High levels of Ngb in the retinal ganglion cell layer and optic nerve facilitate oxygen buffering and delivery, while low levels in most tissues and organs support various enzymatic properties.
Article
Chemistry, Medicinal
Timur Gimadiev, Ramil Nugmanov, Aigul Khakimova, Adeliya Fatykhova, Timur Madzhidov, Pavel Sidorov, Alexandre Varnek
Summary: CGRdb2.0 is an open-source database management system for molecules, reactions, and chemical data. It connects to a PostgreSQL database using Python and allows for native searches without complicated SQL syntax. The system provides out-of-the-box implementations for similarity and substructure searches for molecules and reactions, and significantly improves performance with the Condensed Graph of Reaction approach.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Astronomy & Astrophysics
A. Belloche, R. T. Garrod, O. Zingsheim, H. S. P. Mueller, K. M. Menten
Summary: The detection of iso-propanol and normal propanol in the hot molecular core Sgr B2(N2) indicates that the preference for the normal form of similarly sized interstellar molecules may be a general feature. Detecting other interstellar organic molecules with functional groups attached to primary or secondary carbon atoms can help determine the dominant processes that determine their normal-to-iso ratios.
ASTRONOMY & ASTROPHYSICS
(2022)
Article
Food Science & Technology
Eng-Keng Seow, Thuan-Chew Tan, Azhar Mat Easa
Summary: The study showed that using HBH with diastase can alter the texture of high starch products like dodol. Honeydol had a weak network structure, was easily broken down but recovered quickly, and exhibited anti-staling effects.
LWT-FOOD SCIENCE AND TECHNOLOGY
(2021)
Article
Chemistry, Physical
Min Zhang, Yuye Li, Tingting Zhu
Summary: This study calculated the geometric structure parameters, vibration frequency, topological parameters of electron density, nuclear independent chemical shift, electrostatic potential and reactivity index of paeonol and its isomers in the gas and water phase using quantum chemical calculation (DFT/B3LYP). The analysis included the equilibrium structure, infrared spectroscopy, intramolecular hydrogen bonding, and reactivity of the compounds, with consideration of the effect of water solvent. The research reveals the atomic-level structure and properties of the compounds, providing theoretical guidance and inspiration for paeonol-based drug design.
Article
Construction & Building Technology
Mohammed Siline, Boumediene Mehsas
Summary: This study investigates the effect of the Blaine fineness of Metakaolin (MK) on its chemical reactivity. The results show that chemical tests are more sensitive to the fineness of MK compared to mechanical tests. The chemical reactivity of MK increases with fineness in chemical tests, but remains unchanged in compressive strength tests.
JOURNAL OF BUILDING ENGINEERING
(2022)
Article
Chemistry, Physical
Kamila Pruszkowska, Olga A. Stasyuk, Anna Zep, Adam Krowczynski, Rafal R. Sicinski, Miquel Sola, Michal K. Cyranski
Summary: The research found that the length of the diamine bridge in nickel(II) complexes affects their reaction behavior with N-heterocyclic aromatic amines. Complexes with propylenediamine bridge easily react with pyridine and its derivatives to form octahedral structures, while complexes with ethylenediamine bridge do not undergo such reactions.
Article
Energy & Fuels
Yan Zhao, Shuai Guo, Chunyan Shao, Xiye Chen, Lei Chen, Gang Chen, Shaozeng Sun, Penghua Qiu, Chang Xing
Summary: This study investigates the influence of intrinsic alkali and alkaline earth metals (AAEMs) and organic matter chemical structure on char reactivity, providing evidence for the controversial role of water-soluble AAEMs during char gasification. Results show that water-soluble AAEMs decrease char reactivity in the early gasification stage due to catalytic cracking of aromatic C-H bonds, while increasing it later due to original catalysis; ion-exchangeable AAEMs catalyze the opening of aromatic rings in char, particularly small rings, weakening the reaction priority of aliphatic structures. Increasing pyrolysis temperature results in ordered chemical structure and enrichment of ion-exchangeable AAEMs, affecting char reactivity differently at different temperature ranges.
Article
Environmental Sciences
Tiancheng Zhou, Simin Hu, Nan Jia, Chen Zhang, Hui Huang, Sheng Liu
Summary: The microbiota in the epilithic algal matrix (EAM) plays a crucial role in the biogeochemical cycling of nutrients in coral reef ecosystems. This study explored the microbial community of EAMs in the Luhuitou fringing reef in Sanya, China, and found that the composition of the microbial community varies with different phenotypes of EAMs and algal length. The ecological function of the EAM microbiota shifts from autotrophic to pathogenic as algal length increases.
FRONTIERS IN MARINE SCIENCE
(2022)
Article
Engineering, Chemical
Zhenyu Zhou, Haiyu Li, Zhihua Qi, Dongping Liu
Summary: In this study, plasma activated water (PAW) was prepared using atmospheric pressure air dielectric barrier discharge (DBD) at temperatures ranging from 3 to 90°C. The effects of PAW temperature, pH values, and O-3 concentration on E. coli inactivation were investigated, and the chemical reactivity of PAW was analyzed using a chemical probe. The results showed that the biological and chemical reactivities of PAW were strongly influenced by its temperature, but the effects were not consistent. Decreasing the temperature from 90 to 3°C significantly increased the chemical reactivity of PAW due to an increase in the concentration of activated oxygen. The biological reactivity of PAW was enhanced at temperatures below 15°C due to the synergistic effect of acidic solutions and high concentrations of activated oxygen. At temperatures above 60°C, the high biological reactivity of PAW could be attributed to the synergistic effect of acidic solutions, heat, and activated oxygen species such as O-3 and HOONO.
PLASMA CHEMISTRY AND PLASMA PROCESSING
(2023)
Article
Chemistry, Multidisciplinary
Martin Moebs, David A. Dixon, Gabriel F. de Melo, Monica Vasiliu, Tim Graubner, Karl O. Christe, Florian Kraus
Summary: The purely chemical synthesis of fluorine, previously believed to be impossible, was achieved in 1986 but has not been further studied since then. The mechanism of this reaction has been a mystery until recently, when it was experimentally resolved and supported by electronic structure calculations. These findings clarified the previous discrepancy and showed that the reductive elimination of F-2 requires a large excess of SbF5, occurring in the last reaction step.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Forestry
Wenbo Zhang, Zehui Jiang, Yanting Chang, Benhua Fei, Yanjun Ma, Yayun Deng, Xue Zhang, Tao Hu
Summary: This study compared the cell structure characteristics of different bamboo varieties and analyzed the differences from a genetic perspective. The results showed that Moso bamboo (M) had the highest measurements in terms of fiber cell length, fiber cell width, length, and parenchyma width, while GJ had the lowest values in these measurements. Q had the smallest fiber wall thickness and highest fiber lumen diameter. This research provides reference data for the utilization of non-woody forest resources.
Article
Chemistry, Multidisciplinary
Guanqi Qiu, Peter R. Schreiner
Summary: This study introduces the concepts of intrinsic and thermodynamic contributions to the barrier width in chemical reactions. Experimental and theoretical studies are used to demonstrate their distinct roles. The findings shed light on conflicting trends in chemical reactivities and contribute to a more comprehensive understanding of chemical reactions.
ACS CENTRAL SCIENCE
(2023)
Article
Engineering, Environmental
Bongyeon Jung, Shengcun Ma, Chia Miang Khor, Noman Khalid Khanzada, Arezou Anvari, Xinyi Wang, Sungju Im, Jishan Wu, Unnati Rao, Alicia Kyoungjin An, Eric M. V. Hoek, David Jassby
Summary: This study presents electrically-conductive nanofiltration (ECNF) membranes that can inhibit mineral scaling with an external electrical source. By applying electrical potentials to the membrane surface, the formation of scaling can be reduced, protecting the membrane and improving water recovery.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Tamasgen Fikadu Yadeta, Kuo-Wei Huang, Toyoko Imae, Yung-Liang Tung
Summary: The high performance of perovskite solar cells was achieved by using an electron transport layer (ETL) and hole transport layer. A film ETL (mesoporous (meso)-TiO2/carbon dot) was found to enhance the efficiency of the perovskite solar cells. Coating carbon dot on a meso-TiO2 ETL was shown to reduce pin-holes in the perovskite film layer, resulting in a 3% increase in the average power conversion efficiency (PCE). The absorption properties of the meso-TiO2/carbon dot ETL were superior, leading to higher power conversion efficiency compared to meso-TiO2 ETL. The deposition of carbon dot on meso-TiO2 ETL reduced carrier recombination and perovskite film cracks, thereby improving device performance.
Article
Chemistry, Multidisciplinary
Ya Zou, Xudong Hou, Haipeng Wei, Jiawei Shao, Qing Jiang, Longbin Ren, Jishan Wu
Summary: In this study, three derivatives of circumcoronene have been successfully synthesized using Bronsted/Lewis acid-mediated cyclization of vinyl ether or alkyne. Their structures were confirmed via X-ray crystallographic analysis. Bond length analysis, NMR measurement, and theoretical calculations showed that circumcoronene mostly follows Clar's bonding model and exhibits dominant local aromaticity. Its absorption and emission spectra are similar to those of the smaller hexagonal coronene due to its six-fold symmetry.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Gui-Fei Huo, Toshiya M. Fukunaga, Xudong Hou, Yi Han, Wei Fan, Shaofei Wu, Hiroyuki Isobe, Jishan Wu
Summary: A facile synthesis method for expanded helicenes was reported in this study, which involves Suzuki coupling-based oligomerization and Bi(OTf)(3)-mediated regioselective cyclization. The structures of the synthesized compounds were determined by X-ray crystallographic analysis. Enantiopure H2, H3, and H4 with high absorption dissymmetry factors (|g(abs)|) were isolated using chiral HPLC, and all of them exhibited strong chiroptical responses.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Organic
Priyank Kumar Sharma, Akanksha Babbar, Dibyendu Mallick, Soumyajit Das
Summary: In this study, a nonbenzenoid isomeric counterpart, 1-ethoxyphenanthro[9,10e]acephenanthrylene 8, was synthesized and converted to an azulene-embedded motif 9. Aromaticity and single-crystal analyses revealed a formal azulene core for 9, which exhibited a smaller HOMO-LUMO energy gap, charge-transfer absorption band, and brighter fluorescence compared to 8. The reduction potentials of 8 and 9 were nearly identical, and DFT calculations supported these observations.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Organic
Priyank Kumar Sharma, Dibyendu Mallick, Himanshu Sharma, Soumyajit Das
Summary: In this study, Dicyclopenta[c]fluorenothiophene 5 was synthesized as an isoelectronic polycyclic heteroarene analogue. Experimental analysis and theoretical calculations showed that 5 exhibited a quinoidal ground state with a degree of antiaromaticity higher than sindacenodifluorene 3.
Article
Chemistry, Multidisciplinary
Hao Huang, Dharmaraj Periyanagounder, Cailing Chen, Zhongxiao Li, Qiong Lei, Yu Han, Kuo-Wei Huang, Jr-Hau He
Summary: Developing a green and energy-saving artificial leaf for solar-driven ammonia conversion is achieved by imitating the biological nitrogen fixation and photosynthesis processes. The monolithic artificial leaf achieves high ammonia production rates and Faradaic efficiencies without applying external potential. By integrating an OER catalyst, the artificial leaf can directly convert solar energy into chemical energy and generate useful products. The importance rating of this research is 8 out of 10.
Article
Chemistry, Multidisciplinary
Tianyu Zheng, Rui Chen, Jingxian Huang, Theo P. Goncalves, Kuo-Wei Huang, Ying-Yeung Yeung
Summary: Bifunctional catalysis is important in synthesizing useful compounds. Confined bifunctional catalysts can achieve highly enantioselective reactions. This study demonstrates a proof-of-concept approach to formulating confined catalysts by linking catalytic species via non-covalent interactions. The reactions are optimized by changing the achiral catalyst.
Article
Chemistry, Multidisciplinary
Ming-Wei Wang, Wei Fan, Xiaonan Li, Yujian Liu, Zuoyu Li, Wei Jiang, Jishan Wu, Zhaohui Wang
Summary: The creation and development of carbon nanomaterials have greatly advanced material science. Bottom-up synthesis has been an efficient strategy to synthesize atomically precise carbon nanomaterials, known as molecular carbons, with different sizes and topologies. This Perspective introduces recent progress in molecular carbons derived from various carbon nanomaterials and discusses their relationship. The presentation of multiple viewpoints is expected to facilitate further advancement in this field.
Article
Chemistry, Multidisciplinary
Tong Shen, Ya Zou, Xudong Hou, Haipeng Wei, Longbin Ren, Liuying Jiao, Jishan Wu
Summary: This study presents a straightforward synthetic method for a series of ribbon-like polycyclic aromatic hydrocarbons (PAHs) and investigates their structure-dependent electronic properties. The molecules exhibit enhanced electronic absorption and multiple amphoteric redox waves as the chain length increases.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Organic
Priyank Kumar Sharma, Dibyendu Mallick, Soumyajit Das
Summary: A thiophenoradialene-embedded polycyclicheteroterphenoquinone (PHTPQ) derivative with antiaromatic characteristics was synthesized by dehydrogenating its fluorescent dihydro PHTPQ precursor. The compound showed non-emissive and amphoteric redox properties, as well as a visible absorption band extending to 800 nm. Single-crystal analysis revealed a non-aromatic thiophene core and suggested that the pentafulvene subunits exhibited antiaromaticity/paratropicity dominance in the overall ground state properties.
Review
Chemistry, Multidisciplinary
Chen-Fu Lin, Kuo-Wei Huang, Yen-Ting Chen, Sung-Lin Hsueh, Ming-Hsien Li, Peter Chen
Summary: This review introduces X-ray detectors using various halide perovskite materials and discusses their performance. Single-crystal perovskite as an active material exhibits excellent performance under X-ray illumination, while inorganic perovskite shows good environmental stability and high X-ray sensitivity. Double perovskite with the introduction of high-atomic-numbered elements demonstrates better attenuation of X-rays, and lead-free perovskite exhibits potential application in X-ray detectors due to its high X-ray attenuation capability. The up-scaling process technology for fabricating large-area and thick perovskite films for X-ray detectors is also introduced.
Editorial Material
Chemistry, Physical
Indranil Dutta, Rajesh Kumar Parsapur, Sudipta Chatterjee, Amol M. Hengne, Davin Tan, Karthik Peramaiah, Theis I. Solling, Ole John Nielsen, Kuo-Wei Huang
ACS ENERGY LETTERS
(2023)
Article
Chemistry, Organic
Hemonta Kumar Saha, Dibyendu Mallick, Soumyajit Das
Summary: In this study, different types of fused compounds were synthesized and their antiaromatic properties were investigated using experimental and computational methods. The results showed that the compound with a sulfone group exhibited the weakest paratropic ring-current strength, while the other compounds showed relatively stronger paratropicity. This can be explained by the electron-withdrawing effect of the sulfone group and the nonaromaticity of the sulfone-containing compound.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Lujain Alrais, Sandeep Suryabhan Gholap, Indranil Dutta, Edy Abou-Hamad, Benjamin W. J. Chen, Jia Zhang, Mohamed Nejib Hedhili, Jean-Marie Basset, Kuo-Wei Huang
Summary: Formic acid is a promising hydrogen carrier for on-demand hydrogen generation. By immobilizing a homogeneous PN3P-Ir pincer catalyst onto a support, the advantages of both homogeneous and heterogeneous catalysts can be combined. The use of cesium formate as a reaction medium and basic additive under suitable conditions significantly improves the reactivity.
APPLIED CATALYSIS B-ENVIRONMENT AND ENERGY
(2024)