Editorial Material
Crystallography
Alexander S. Novikov
Summary: This editorial announces a special issue on the theoretical investigation of non-covalent interactions in crystals. The special issue covers the latest progress in data science, artificial intelligence, quantum and computational chemistry, and highlights the main successes in the field of fundamental theoretical studies of non-covalent interactions over the past year.
Article
Chemistry, Multidisciplinary
Yaozu Liu, Jingwei Li, Jia Lv, Zitao Wang, Jinquan Suo, Junxia Ren, Jianchuan Liu, Dong Liu, Yujie Wang, Valentin Valtchev, Shilun Qiu, Daliang Zhang, Qianrong Fang
Summary: Although isomerism is rare in covalent organic framework (COF) materials, this study achieved controllable synthesis of topological isomers in three-dimensional COFs for the first time. Different solvents were used to obtain two isomers, JUC-620 and JUC-621, with distinct porous features. JUC-621 with a qtz net showed larger mesopores and higher surface area compared to JUC-620 with a dia net, and it exhibited efficient dye removal and excellent iodine adsorption.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Multidisciplinary Sciences
Ravichandran Khazeber, Kana M. Sureshan
Summary: This study reports a helical peptide-polymer synthesized via TEAC polymerization. The polymer forms beta-sheets and supramolecular helices in the solid state. Structural analysis of the crystal lattice reveals that the adjacent molecules are preorganized for TEAC reaction. Single-crystal X-ray diffraction studies show that the polymer can be synthesized in a single-crystal-to-single-crystal fashion and undergoes reaction upon heating.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Multidisciplinary
Selina Hollstein, Oleksandr Shyshov, Marko Hanzevacki, Jie Zhao, Tamara Rudolf, Christof M. Jaeger, Max von Delius
Summary: This study reports on the dynamic covalent self-assembly of anion cryptates that offer an inherent mechanism for the release of guest ions. These self-assembled architectures exhibit moderate affinity for anions such as chloride, bromide or iodide, making them suitable for membrane transport applications.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Whitney S. Y. Ong, Ke Ji, Vishaka Pathiranage, Caden Maydew, Kiheon Baek, Rhiza Lyne E. Villones, Gabriele Meloni, Alice R. Walker, Sheel C. Dodani
Summary: Detection of anions in complex aqueous media is a fundamental challenge that can be addressed by supramolecular chemistry, and biomolecular hosts such as proteins can be used as alternatives to synthetic hosts.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Jacopo Perego, Charl X. Bezuidenhout, Silvia Bracco, Sergio Piva, Giacomo Prando, Cristian Aloisi, Pietro Carretta, Jiri Kaleta, Thi Phuong Le, Piero Sozzani, Andrea Daolio, Angiolina Comotti
Summary: Fluorinated metal-organic frameworks exhibit benchmark mobility of correlated dipolar rotors at low temperatures, with practically zero activation energy. Through various experiments and calculations, the dynamic characteristics and cascade mechanism of dipole configurations have been revealed. It has also been shown that the dipole configurations in the crystal can be changed by chemical stimuli such as CO2.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Nanoscience & Nanotechnology
Hongwei Wu, Glib Baryshnikov, Artem Kuklin, Boris F. Minaev, Bin Wu, Long Gu, Liangliang Zhu, Hans Agren, Yanli Zhao
Summary: Enhancing phosphorescence efficiency can be achieved by modifying molecular conformation and crystal growth conditions, with symmetric 3,3 conformers showing higher efficiency compared to unsymmetrical 2,4 conformers. The crystal protection effect and conformation impact play crucial roles in the phosphorescence performance of the molecules.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Lea R. Rapp, Sergio M. Marques, Erna Zukic, Benjamin Rowlinson, Mahima Sharma, Gideon Grogan, Jiri Damborsky, Bernhard Hauer
Summary: The cytochrome P450 CYP153A(M.aq) enzyme from Marinobacter aquaeolei was engineered to hydroxylate octanoic acid with significantly improved catalytic efficiency and substrate binding. The modifications in tunnel structures and loop regions were key in stabilizing the enzyme-substrate complex and enhancing catalytic efficiency. Previous fatty acid anchor interactions were also found to boost the enzyme activity towards octanoic acid.
Article
Chemistry, Multidisciplinary
Bang Hou, Shi Yang, Kuiwei Yang, Xing Han, Xianhui Tang, Yan Liu, Jianwen Jiang, Yong Cui
Summary: Three-dimensional covalent organic frameworks (COFs) with well-defined porous channels have been shown to induce chiral molecular catalysts from non-enantioselective to highly enantioselective in catalyzing organic transformations. By condensing compounds derived from enantiopure BINOL, chiral COFs with highly interpenetrated diamondoid frameworks were prepared. The COF catalyst provides preferential secondary interactions between the substrate and framework to induce enantioselectivities that are not achievable in homogeneous systems.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Jiajing Zhou, Matthew Penna, Zhixing Lin, Yiyuan Han, Rene P. M. Lafleur, Yijiao Qu, Joseph J. Richardson, Irene Yarovsky, Jesse V. Jokerst, Frank Caruso
Summary: The study introduces a versatile and robust coating (pBDT-TA) self-assembled from tannic acid (TA) and a self-polymerizing aromatic dithiol (BDT), which can be precisely tuned in thickness on diverse substrates and exhibits high stability in various harsh aqueous environments. Moreover, the coating enables secondary reactions and easy integration of other compounds, showcasing its potential for diverse applications.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Chao Liu, Yucheng Jin, Zonghua Yu, Lei Gong, Hailong Wang, Baoqiu Yu, Wei Zhang, Jianzhuang Jiang
Summary: The reaction of BPDDP with cyclohexanediamine results in the synthesis of nitrogen-rich porous organic cage BPPOC and two USTB-1 and USTB-2 COFs. The newly prepared COFs show enhanced iodine vapor adsorption capability and can be transformed between different structures by exchanging the imine unit. This transformation is influenced by the crystal structures and the porosity of the materials, with nitrogen atoms proving superior to sulfur atoms for POCs in iodine vapor capture.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Multidisciplinary Sciences
Stefan Borsley, Elisabeth Kreidt, David A. Leigh, Benjamin M. W. Roberts
Summary: In this study, a catalysis-driven molecular motor capable of continuous 360 degrees directional rotation powered by chemical fuel was demonstrated. The directionality of the motor is influenced by the chirality of the catalyst and fuel, and can be easily reversed.
Article
Multidisciplinary Sciences
Jurong Zhang, Hanyu Liu, Yanming Ma, Changfeng Chen
Summary: A new quaternary compound FeO2H2He has been identified, stabilized at high-pressure and high-temperature conditions, providing new theoretical evidence for the existence of exotic H-He mixtures inside Earth and other astronomical bodies.
NATIONAL SCIENCE REVIEW
(2022)
Article
Chemistry, Multidisciplinary
Can Yang, Qiaoshi An, Mengyun Jiang, Xiaoming Ma, Asif Mahmood, Heng Zhang, Xin Zhao, Hong-Fu Zhi, Min Hun Jee, Han Young Woo, Xilin Liao, Dan Deng, Zhixiang Wei, Jin-Liang Wang
Summary: Both the regional isomerization and selenium-substitution of the small molecular acceptors (SMAs) play significant roles in developing efficient organic solar cells (OSCs). Herein, three isomeric SMAs (S-CSeF, A-ISeF, and A-OSeF) were developed for efficient OSCs by subtly manipulating the mono-selenium substituted position and type of heteroaromatic ring. Among them, A-OSeF exhibited closer intermolecular pi-pi stacking, more ordered network packing, and efficient charge-hopping pathways. The neat films with successive out-shift of the mono-selenium substituted position showed a slightly wider band gap, higher crystallinity, and electron mobility. The A-OSeF-based devices achieved a champion efficiency of 18.5%, representing the record value for selenium-containing SMAs in binary OSCs.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Medicinal
Rajendra P. Joshi, Katherine J. Schultz, Jesse William Wilson, Agustin Kruel, Rohith Anand Varikoti, Chathuri J. Kombala, Daniel W. Kneller, Stephanie Galanie, Gwyndalyn Phillips, Qiu Zhang, Leighton Coates, Jyothi Parvathareddy, Surekha Surendranathan, Ying Kong, Austin Clyde, Arvind Ramanathan, Colleen B. Jonsson, Kristoffer R. Brandvold, Mowei Zhou, Martha S. Head, Andrey Kovalevsky, Neeraj Kumar
Summary: Researchers have developed a closed-loop artificial intelligence pipeline to design covalent candidates, and identified several potential inhibitors through experimental validation. The utility and effectiveness of the developed method have been demonstrated.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Mineralogy
Mateusz P. P. Sek, Adam Wlodek, Marcin Stachowicz, Krzysztof Wozniak, Adam Pieczka
Summary: Two tourmaline samples from quartz veinlets in the Karkonosze Mountains, SW Poland, were analyzed using microprobe and single crystal X-ray diffraction. The core sample is composed of dravite-oxy-dravite, while the rim sample is composed of magnesio-lucchesiite. Both tourmalines have similar compositions and crystallized from B-bearing metamorphic fluids. The Budniki camp is the third documented occurrence of magnesio-lucchesiite worldwide.
MINERALOGICAL MAGAZINE
(2023)
Article
Chemistry, Inorganic & Nuclear
Joanna Skiba, Aleksandra Kowalczyk, Aleksander Gorski, Natalia Dutkiewicz, Magdalena Gapinska, Jozef Strozek, Krzysztof Wozniak, Damian Trzybinski, Konrad Kowalski
Summary: The synthesis of luminescent dinucleoside phosphate analogs with a [Re-2(mu-Cl)(2)(CO)(6)(mu-pyridazine)] click linker as a replacement for the natural phosphate group is reported. These compounds exhibited orange emission and showed no toxicity to human cancer cells in vitro. Additionally, they showed moderate antibacterial activity against Staphylococcus aureus and Escherichia coli strains.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
Daniel Baranowski, Adam Mieczkowski, Damian Trzybinski, Krzysztof Wozniak, Katarzyna Bednarska-Szczepaniak, Zofia Gdaniec, Zbigniew J. Lesnikowski
Summary: Detailed studies using NMR, crystallography, and ab initio methods were conducted on boron cluster-modified adenosine and 2'-deoxyadenosine derivatives, revealing consistent results. Introduction of bulky substituents at position C8 of adenosine resulted in increased population of syn conformation around the glycosidic bond, accompanied by a predominance of the South-type conformation and the presence of the + sc rotamer. Intramolecular hydrogen bond formation between 5 ' O -H and N3 was observed due to the coexistence of syn conformation, South-type conformation, and + sc rotamer. The crystal structures of adenosine-boron cluster derivatives were reported for the first time.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Bing-Yu Li, Kexin Su, Luc Van Meervelt, Steven H. L. Verhelst, Ermal Ismalaj, Wim M. De Borggraeve, Joachim Demaerel
Summary: SuFEx chemistry enables rapid and flexible assembly of linkages around a S-VI core by replacing fluoride at an electrophilic sulfur(VI). Thiazyl trifluoride (NSF3) gas is introduced as an excellent parent compound and SuFEx hub to efficiently synthesize mono- and disubstituted fluorothiazynes. These results provide valuable insights into the versatility of these understudied sulfur functionalities, paving the way for future applications.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Paulina H. Marek-Urban, Karolina A. Urbanowicz, Karolina Wrochna, Piotr Pander, Agata Blacha-Grzechnik, Simone T. Hauer, Henning R. V. Berens, Krzysztof Wozniak, Thomas J. J. Mueller, Krzysztof Durka
Summary: A synthetic approach to two regioisomeric pi-electron extended [1,4]thiaborins annulated with two benzothiophene units has been developed. The obtained boracycles exhibit different electronic properties reflected in their aromatic characters, boron Lewis acidity, and UV-vis spectroscopic behavior. The spiro thiaborin-BODIPY complexes show excellent photocatalytic performance as singlet oxygen photosensitizers with high singlet oxygen quantum yields and full conversion of organic substrates.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Thi Yen Hang Bui, Elke De Zitter, Benjamien Moeyaert, Ludovic Pecqueur, Bindu Y. Srinivasu, Anastassios Economou, Marc Fontecave, Luc Van Meervelt, Peter Dedecker, Branden Pedre
Summary: This article investigates the mechanism of fluorescence loss in the reversibly switchable monomeric Cherry (rsCherry) and its ancestor mCherry. It is found that the gradual loss of red fluorescence in the dark is caused by structural changes in the chromophore. This study provides new insights into a novel process occurring within fluorescent proteins, enhancing the chemical diversity and versatility of these molecules.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Review
Biochemistry & Molecular Biology
Malgorzata Wierzbicka, Agnieszka Abratowska, Olga Bemowska-Kalabun, Dorota Panufnik-Medrzycka, Pawel Wasowicz, Monika Wrobel, Damian Trzybinski, Krzysztof Wozniak
Summary: Armeria maritima (Mill.) Wild is a plant species capable of tolerating high levels of heavy metals in unfavorable environments. It exhibits morphological variations and different levels of tolerance to heavy metals compared to individuals in non-metalliferous areas. A. maritima shows adaptations at the organismal, tissue, and cellular levels, and physiological and biochemical responses to heavy metals. This review focuses on A. maritima's adaptations and genetic variation in zinc-lead waste heaps, highlighting its role as a model for microevolution processes in plants in anthropogenically changed areas.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Magdalena Woinska, Sylwia Pawledzio, Michal L. Chodkiewicz, Krzysztof Wozniak
Summary: The study demonstrates that using aspherical atomic scattering factors for Hirshfeld atom refinement (HAR) can systematically elongate metal-hydrogen bonds in metal-organic complexes. High-quality experimental data is crucial in obtaining significant improvements in transition metal-hydrogen bond lengths. Different refinement strategies can result in significant differences in hydrogen positions.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Optics
Oskar J. Sandberg, Christina Kaiser, Stefan Zeiske, Nasim Zarrabi, Sam Gielen, Wouter Maes, Koen Vandewal, Paul Meredith, Ardalan Armin
Summary: Researchers demonstrate that the dark saturation current in organic photodiodes is fundamentally limited by mid-gap trap states, which leads to an upper limit for specific detectivity. Photodiodes are widely used in industry and consumer electronics. The use of organic semiconductors has gained considerable interest due to their versatile optoelectronic properties and potential for low-cost manufacturing.
Article
Crystallography
Kexin Su, Jiangshui Luo, Luc Van Meervelt
Summary: The title compound is a bromobenzenesulfonamide derivative of the type 2 diabetes drug metformin. It consists of two molecules with almost identical conformations but a different orientation of the bromophenyl moiety. Both molecules exhibit intramolecular N-H...N and N-H...O hydrogen bonds. The molecular packing features chain formation in the a-axis direction by alternating N-H...N and N-H...O interactions. Additionally, ring motifs and Pi-Pi interactions contribute to the three-dimensional architecture. Hirshfeld surface analysis reveals the significant role of H atoms in surface contacts.
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
(2023)
Article
Biochemistry & Molecular Biology
Marcin Witkowski, Damian Trzybinski, Sylwia Pawledzio, Krzysztof Wozniak, Wojciech Dzwolak, Agata Krolikowska
Summary: Cyclic dipeptides with a six-membered 2,5-diketopiperazine ring, such as cyclo(l-Cys-d-Cys), have attracted attention for their biological and chemical properties. This study characterizes cyclo(l-Cys-d-Cys) structurally with X-ray diffraction and vibration spectroscopy with the aid of density functional theory (DFT). The optimized computational model based on crystallographic structure enhances the correspondence between theoretical and experimental vibrational spectra.
Article
Chemistry, Physical
Sarah Lentink, David E. Salazar Marcano, Mhamad Aly Moussawi, Laurens Vandebroek, Luc Van Meervelt, Tatjana N. Parac-Vogt
Summary: Interactions between the protein Hen Egg White Lysozyme (HEWL) and three different hybrid Anderson-Evans polyoxometalate clusters - AE-NH2, AE-CH3, and AE-Biot, were studied. Tryptophan fluorescence quenching was observed with all three hybrid polyoxometalate clusters, and the extent of quenching and the binding affinity depended on the organic groups attached to the cluster. Crystal structures revealed the unique binding modes of the hybrid polyoxometalate clusters to the protein, influenced by functionalization and pH conditions.
FARADAY DISCUSSIONS
(2023)
Article
Chemistry, Organic
Rebecca Hermans, Max Van Hoof, Luc Van Meervelt, Wim Dehaen, David StC Black
Summary: The Nenitzescu reaction is a condensation reaction between an enamine and a quinone. The resulting reaction products depend on the starting material and reaction conditions. The most commonly observed products are 5-hydroxyindoles and 5-hydroxybenzofurans, both of which possess interesting bioactivities. Despite the high chemodivergency, the Nenitzescu reaction remains a popular synthetic strategy due to its mild reaction conditions, accessible starting materials, and simple procedures. In this study, our research group investigated the Nenitzescu reaction of piperazinone enaminoesters and unexpectedly discovered the formation of rearranged 2-imidazolidinone benzofurans. Through extensive optimization, we successfully developed reaction conditions that favor the formation of 5-hydroxyindoles and obtained two novel products, pyrrolo[2,3-f]indole and benzofuranone, which are rarely reported in the literature.
Article
Chemistry, Multidisciplinary
Jan Adamek, Paulina H. Marek-Urban, Krzysztof Wozniak, Krzysztof Durka, Sergiusz Lulinski
Summary: The synthesis and characterization of two fluorinated 3,6-diaza-9-hydroxy-9-borafluorene oxonium acids with improved hydrolytic stability and strong electron-deficient character are reported. These compounds were used as precursors for fluorescent spiro-type complexes with specific properties such as delayed emission, white light emission, and photocatalytic performance.
Article
Chemistry, Multidisciplinary
Simran Chaudhary, Dariusz Kedziera, Zbigniew Rafinski, Liliana Dobrzanska
Summary: Polymorph screenings were performed for two related dipodal N-donor ligands containing a biphenyl core, revealing solvent-induced polymorphism.
