Article
Chemistry, Multidisciplinary
Mingshi Zhang, Jayanta Samanta, Chenfeng Ke
Summary: This study focuses on the arrangement of multiple guests in large-pore organic framework materials. It demonstrates the formation of cyclic tetramers through strong hydrogen bonding and other interactions between the framework and the guests. The research also shows the potential of utilizing the framework for catalytic reactions.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Multidisciplinary
Jean Lombard, Heinrich Laker, Francis Prins, Helene Wahl, Tanya Le Roex, Delia A. Haynes
Summary: The selectivity for specific guests in two host-guest systems has been studied using both solution-based and mechanochemical methods. Research has shown that selectivity can be achieved in both systems when utilizing mechanochemistry, and the selectivity profile obtained through mechanochemistry may differ from that obtained in solution-based experiments.
Article
Chemistry, Multidisciplinary
Davide Balestri, Paolo P. Mazzeo, Roberto Perrone, Fabio Fornari, Federica Bianchi, Maria Careri, Alessia Bacchi, Paolo Pelagatti
Summary: Metal-organic frameworks (MOFs) offer the opportunity to confine guest molecules within their pores, with PUM168 being a Zn-based MOF capable of encapsulating a significant number of guest molecules, especially natural essential oil components. By utilizing single crystal X-ray diffraction, researchers were able to monitor the complex guest exchange process and study the structural evolution of DMF-to-guest replacement inside the MOF crystal. The correlation between supramolecular arrangement in the pores and selective guest release was investigated over time and temperature using static headspace GC-MS analysis.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Physics, Applied
Dian Fan, Ronny Pini, Alberto Striolo
Summary: A study on multi-particle transport in randomly jammed packing of spheres at different particle Peclet numbers reveals a modified Nakagami-m function describing particle velocity probability distributions. The function's physical meaning lies in its ability to explain particle deposition in terms of Pe* and the competition between energy barrier distributions and particles' diffusive energy. The universality of the function is demonstrated through comparisons with simulations and experimental data.
APPLIED PHYSICS LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Ying-Bing Lu, Xue-Lian Lin, Jia-Hao Ai, Yu-Zheng Cai, Shui-Qing Li, Rong Li, Shi-Yong Zhang, Yong-Rong Xie, Shui-Dong Zhu
Summary: Two new complexes based on 2,6-dicarboxy-4-hydroxypyridine ligand were synthesized and showed improved proton conductivity by increasing proton density through incorporating proton-rich carriers as auxiliary ligands.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Caitlin E. Shields, Xue Wang, Thomas Fellowes, Rob Clowes, Linjiang Chen, Graeme M. Day, Anna G. Slater, John W. Ward, Marc A. Little, Andrew I. Cooper
Summary: Designing hydrogen-bonded organic frameworks (HOFs) with low densities and high porosities is challenging due to the preference for close packing in most molecules. Crystal structure prediction (CSP) can rank alternative crystal packings for organic molecules based on their lattice energies. By combining CSP with structure-property predictions, a previously unknown low-energy HOF (TH5-A) with remarkably low density and three-dimensional pores was discovered for triptycene trisquinoxalinedione (TH5). This TH5-A polymorph demonstrates high porosity with a surface area of 3,284 m(2) g(-1), making it one of the most porous HOFs reported.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Varvara I. Nikolayenko, Dominic C. Castell, Debobroto Sensharma, Mohana Shivanna, Leigh Loots, Katherine A. Forrest, Carlos J. Solanilla-Salinas, Ken-ichi Otake, Susumu Kitagawa, Leonard J. Barbour, Brian Space, Michael J. Zaworotko
Summary: Flexible metal-organic materials capable of stimulus-induced switching between closed and open structures show potential application in gas storage and separation. A clathrate coordination network is demonstrated to undergo gas-induced switching between multiple phases through transient porosity, allowing diffusion of guests between discrete voids. The material shows reversible switching between guest-free and gas-loaded phases, and the diffusion mechanism is elucidated using in situ X-ray diffraction and computational methods.
Article
Chemistry, Multidisciplinary
Qiwen Chen, Dandan Chu, Li Yan, Haichen Lai, Xue-Qiang Chu, Danhua Ge, Xiaojun Chen
Summary: A diffusion-controlled strategy was developed to prepare ZIF-67 hollow nanoprisms for a non-enzymatic glucose sensor, showing good electrocatalytic activity and high sensitivity. The nanostructured MOF-based sensor exhibited promising performance in glucose analysis and provided insights for the development of non-enzymatic sensors.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Sherrie L. Heinz-Kunert, Ashma Pandya, Viet Thuc Dang, Phuong Nguyen Tran, Sabari Ghosh, Dan McElheny, Bernard D. Santarsiero, Zhong Ren, Andy Nguyen
Summary: The development of peptide-metal frameworks as proteomimetic materials has been limited by the restricted choice of side chains and few variable residues compatible with metal ions. In this study, a noncovalent strategy using g-stacking bipyridyl residues was developed to assemble longer peptides into crystalline frameworks. These materials exhibited proteomimetic behaviors and could be optimized for increased affinity towards complex organic molecules.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Kristen A. Colwell, Megan N. Jackson, Rodolfo M. Torres-Gavosto, Sudi Jawahery, Bess Vlaisavljevich, Joseph M. Falkowski, Berend Smit, Simon C. Weston, Jeffrey R. Long
Summary: This study demonstrates the effectiveness of using noncoordinating buffers to independently control reaction pH during metal-organic framework synthesis, showing the role of coordinators in governing crystal morphology. Experimental and theoretical calculations reveal that crystal growth along a specific direction can be controlled by varying the coordination strength, ultimately impacting gas diffusion pathways.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Inorganic & Nuclear
Wei-Bo Ren, Sai Sun, Zhixin Gao, Bo Li, Xinyu Chen, Qianqian Liu, Hong-Ying Zang
Summary: In this study, metal phosphovanadate materials with high proton conductivity were successfully synthesized by controlling the structure and enhancing stability. These materials exhibited good performance in terms of high temperature and long-term stability, providing a new approach for the development and design of porous proton-conducting materials.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Lin Li, Huili Ma, Jingyan Zhang, Engui Zhao, Jian Hao, Huiming Huang, Hui Li, Pengfei Li, Xinggui Gu, Ben Zhong Tang
Summary: Herein, we report the construction of an emission-tunable SPOC-SQ with a rationally designed squaraine derivative, which exhibits reversible stimuli-responsive single-crystal-to-single-crystal structural transformation and selective recognition and absorption of acetylene over other gases, potentially enabling gas separation applications.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Xingxing Zhao, Yudong Ding, Lijiao Ma, Xun Zhu, Hong Wang, Min Cheng, Qiang Liao
Summary: This study used molecular dynamics simulation to investigate the diffusion behavior of CO2 in three types of porous liquids, revealing their microscopic mechanisms. The results showed that the diffusion ability of CO2 in the porous liquids was significantly influenced by temperature and CO2 loading, while pressure had negligible effect.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
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
Baoming Ji, Deyi Zhang, Rong Liang, Guohui Kang, Qiyue Zhu, Dongsheng Deng
Summary: Four binary porous halogen-bonded supramolecular organic frameworks (XOFs) have been synthesized and it has been shown that halogen bonding is responsible for the formation of these frameworks. These frameworks possess large channels that can selectively bind aromatic guest molecules, and they exhibit reversible crystal transformation properties.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Multidisciplinary
Jian Zheng, Mohammad Wahiduzzaman, Dushyant Barpaga, Benjamin A. Trump, Oliver Y. Gutierrez, Praveen Thallapally, Shengqian Ma, B. Peter McGrail, Guillaume Maurin, Radha Kishan Motkuri
Summary: The study explores the use of porous covalent organic polymers for fluorocarbon adsorption cooling applications, demonstrating high R134a adsorption capacities and unique isotherms for COP-2 and COP-3. Molecular simulations showed the crucial role of mesoporous defects in the unusual adsorption behavior, with a direct correlation between higher fluorocarbon adsorption capacities and increasing pore volumes induced by defects. These defect-containing porous COPs show promise for adsorption-based cooling applications due to their high porosities, excellent reversibility, fast kinetics, and large operating windows.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Zheng Niu, Ziwen Fan, Tony Pham, Gaurav Verma, Katherine A. Forrest, Brian Space, Praveen K. Thallapally, Abdullah M. Al-Enizi, Shengqian Ma
Summary: This study reports a self-adjusting metal-organic framework based on multiple weak binding interactions for capturing trace amounts of xenon and krypton from nuclear reprocessing off-gas. The self-adjusting behavior of ATC-Cu and its mechanism have been visualized and studied. The results show that ATC-Cu exhibits unprecedented high uptake capacities and record xenon capture capability from the nuclear reprocessing off-gas. This work not only provides a benchmark xenon adsorbent, but also proposes a new route for constructing smart materials for efficient separations.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Medicinal
E. Adrian Henle, Nickolas Gantzler, Praveen K. Thallapally, Xiaoli Z. Fern, Cory M. Simon
Summary: PoreMatMod.jl is a free, open-source, user-friendly Julia package for modifying crystal structure models. It can perform find-and-replace operations on crystal structures, allowing for the generation of virtual screening structures and correction of X-ray structure determination artifacts.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Chemistry, Organic
Agnieszka Janiak, Jadwiga Gajewy, Joanna Szymkowiak, Blazej Gierczyk, Marcin Kwit
Summary: Chiral isotrianglimines were synthesized through [3 + 3] cyclocondensation, and the structure and supramolecular arrangement of the molecules were influenced by the substituent's properties and the presence of solvent molecules. Polar substituents led to self-association of the molecules into dimers, which further formed higher-order structures held together by solvent molecules. Non-associating molecules formed a container accommodating other molecules.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Jakub Grajewski, Mikolaj Zgorzelak, Agnieszka Janiak, Katarzyna Taras-Goslinska
Summary: Controlled release of singlet oxygen is important for chemists, biologists, and medical professionals involved in cancer therapy. The synthesis of two compounds with high temperature stability and their ability to release singlet oxygen through UV light irradiation has been demonstrated. The stability of these compounds is attributed to the arrangement of oxygen atoms in a conformationally stable macrocyclic ring. The release of singlet oxygen does not degrade the macrocyclic structure.
Article
Engineering, Chemical
Keerthana Krishnan, James M. Crawford, Praveen K. Thallapally, Moises A. Carreon
Summary: This study demonstrates the selective separation of carbon dioxide from nitrogen and hydrogen using two prototypical porous organic cages (POCs). The adsorption selectivity correlates linearly with polarizability ratio.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Chemistry, Physical
Hongxing Jia, Shun Lu, Sun Hae Ra Shin, Maria L. Sushko, Xiaoping Tao, Matthew Hummel, Praveen K. Thallapally, Jun Liu, Zhengrong Gu
Summary: Metal-organic frameworks (MOFs) are promising materials for energy storage due to their large specific surface area and defined porosity. However, their utilization in supercapacitors has been hindered by poor conductivity. Recently, 2D conductive MOFs have emerged, and an anodic electrodeposition (AED) approach has been developed to fabricate uniformly deposited 2D conducting MOFs on nickel foam, which can be directly used as electrodes for supercapacitors without any additives. Electrochemical measurements have demonstrated the superior performance of these 2D conducting MOFs in both aqueous and organic electrolytes, highlighting the advantages of the AED approach over traditional methods.
JOURNAL OF POWER SOURCES
(2022)
Article
Chemistry, Multidisciplinary
Min-Bum Kim, Alexander J. Robinson, Maria L. Sushko, Praveen K. Thallapally
Summary: Obtaining pure Xe from various sources is important for the environment and industry. The aluminum-based MOF (Al-SDB) showed high Xe capacity and selectivity for Xe/Kr separation. It also demonstrated potential for PSA process. The breakthrough experiment further confirmed its efficiency in separating Xe/Kr mixtures under flow conditions.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2023)
Article
Chemistry, Analytical
Hunter B. Andrews, Praveen K. Thallapally, Alexander J. Robinson
Summary: The operation of a molten salt reactor requires the circulation of a cover gas to remove radioactive gases and maintain an inert atmosphere. This study developed a metal organic framework (MOF) for the capture of xenon (Xe), a major component of the off-gas. The MOF was tested using a laser-induced breakdown spectroscopy (LIBS) sensor to monitor noble gases, and the study demonstrated the feasibility of using LIBS sensors to aid in the development of new capture systems for molten salt reactors.
Article
Chemistry, Multidisciplinary
Sun Hae Ra Shin, Jinhui Tao, Nathan L. Canfield, Mark E. Bowden, Jaeyoung Heo, Dongsheng Li, Jun Liu, James J. De Yoreo, Praveen K. Thallapally, Maria L. Sushko
Summary: This study investigates the nucleation and growth of two-dimensional conjugated metal-organic frameworks (MOFs) on different substrates. The interactions between the organic linker and the substrate are found to control the nucleation density and growth kinetics of the MOF film. These findings provide insights into the mechanism of nucleation and growth and inform the synthesis of functional materials on solid substrates.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Biochemistry & Molecular Biology
Hyo Jun Min, Min-Bum Kim, Youn-Sang Bae, Praveen K. Thallapally, Jae Hun Lee, Jong Hak Kim
Summary: A high-performance thin-film composite mixed-matrix membrane (TFC-MMM) was successfully fabricated using a rubbery comb copolymer and metal-organic framework MOF-808 nanoparticles, resulting in higher permeance and selectivity for gas separation.
Article
Nanoscience & Nanotechnology
Min-Bum Kim, Jierui Yu, Sun Hae Ra Shin, Hannah M. Johnson, Radha Kishan Motkuri, Praveen K. Thallapally
Summary: Efficient management of radionuclides in the nuclear fuel cycle is crucial. Radioactive iodine poses a significant risk to the environment and human health, making the development of materials for its capture and safe storage important. This study synthesized a novel silver-thione-functionalized zeolitic imidazole framework and evaluated its iodine uptake capabilities. The results showed that the silver-functionalized material had superior adsorption capacity and kinetics compared to the original material, providing insights for the design of robust iodine adsorbents.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Materials Science, Multidisciplinary
Sun Hae Ra Shin, Hyung-Seok Lim, Kee Sung Han, Alexander J. Robinson, Aaron Hollas, Bhuvaneswari M. Sivakumar, Samantha I. Johnson, Jaehun Chun, Wei Wang, Vijayakumar Murugesan, Praveen K. Thallapally
Summary: We demonstrated enhanced ion transport properties of a type-II porous liquid electrolyte that utilizes crown ethers to coordinate and transport Li+ and Mg2+ ions. The 12-crown-4-based electrolyte showed the highest ionic conductivity due to the size match between the crown ether cavity and Li+ ion. Molecular simulations provided detailed insights into the solvation environment and complexation between the ions and crown ethers.
ACS MATERIALS LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Nickolas Gantzler, Min -Bum Kim, Alexander Robinson, Maxwell W. Terban, Sanjit Ghose, Robert E. Dinnebier, Arthur Henry York, Davide Tiana, Cory M. Simon, Praveen K. Thallapally
Summary: The objective of this study is to enhance the adsorptive selectivity of a lead metal-organic framework, Ni(PyC)(2), for xenon over krypton at room temperature by functionalizing its PyC ligands. Through molecular simulations and experimental validation, we demonstrate that the synthesized Ni(PyC-m-NH2)(2) exhibits higher Xe/Kr selectivity compared to its parent material. This study highlights the optimization of a lead metal-organic framework through computation-informed design.
CELL REPORTS PHYSICAL SCIENCE
(2022)
Article
Chemistry, Organic
Pawel Skowronek, Natalia Prusinowska, Mateusz Bardzinski, Agnieszka Janiak
Summary: The derivatization of the trianglamine macrocycle with aliphatic aldehydes selectively leads to one of the two possible diastereomeric aminal products. X-ray analysis, NMR measurements, and DFT calculations indicate that the product possesses higher symmetry.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2022)
Review
Chemistry, Multidisciplinary
Dan He, Yawen Li, Fuwen Zhao, Yuze Lin
Summary: High trap density in organic solar cells leads to localized charge carriers and reduced carrier lifetime, limiting device efficiency. This feature article summarizes the recent advances of trap suppression by material design and device engineering.
CHEMICAL COMMUNICATIONS
(2024)
Review
Chemistry, Multidisciplinary
Olivier Monfort, Arshitha Madhusudhan, Martin Motola
Summary: This article presents the advantages of coupling photocatalysis and Fenton-based processes for environmental remediation and discusses their synergy. It critically examines the simultaneous triggering of these two processes and provides insights into research approaches. The study aims to enhance understanding of this complex process and highlight the potential integration of new catalysts in current wastewater treatment technology.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Manideepa Dhar, Chittaranjan Mishra, Avijit Das, Uttam Manna
Summary: An approach of 'polymerization of monomers in its aggregated form' has been introduced to tailor the water wettability of fibrous and porous substrates, achieving hydrophobicity to superhydrophobicity transition, as well as patterned wettability. This facile chemical method provides a durable coating with adjustable and patterned wettability for various potential applications.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Saswat Ranjan Bhoi, Chhanda Debnath, Shikha Gandhi
Summary: In this article, a novel catalytic reaction using Pd(0) and Bronsted acid is reported for the synthesis of biologically important imidazolidinone-fused N-heterocycles through redox-neutral intramolecular N-allylation of indoles and pyrroles with alkynes. This atom-economical method is applicable to a wide range of substrates and eliminates the need for leaving groups or oxidizing agents commonly used in traditional allylation reactions.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Longkun Chen, Mingshuai Zhang, Meichen Liu, Zhuoyuan Liu, Yuetong Qiu, Zhilai Zhang, Fuchao Yu, Jiuzhong Huang
Summary: In this study, an efficient Rh(III)-catalyzed selective mono- and dual-C-H bond functionalization/cyclization with iodonium ylide as the sole coupling partner was demonstrated. Fused benzodiazepine skeletons were obtained in excellent yields, providing an improved approach to dual C-H unsymmetrical functionalization.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Alice Kennett, Sven Epple, Gabriella van der Valk, Irene Georgiou, Evelyne Gout, Romain R. Vives, Angela J. Russell
Summary: This study presents the design and synthesis of sulfated disaccharide inhibitors based on IdoA(2S)-GlcNS(6S), which showed potent inhibition of Sulf-2. The results suggest that IdoA(2S)-GlcNS(6S) is the shortest fragment size required for effective inhibition of Sulfs, and a trisulfated disaccharide is identified as the minimal fragment size of heparan sulfate for effective endosulfatase inhibition.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Mauro Garbini, Andrea Brunetti, Riccardo Pedrazzani, Magda Monari, Massimo Marcaccio, Giulio Bertuzzi, Marco Bandini
Summary: The self-adaptability of galvanostatic electrolysis was found to be helpful in a multistage chemo- and diastereoselective electrochemically promoted cyclodimerization of chalcones. Through a series of reductive events, densely functionalized cyclopentanes with five contiguous stereocenters were obtained (25 examples, yields up to 95%, dr values up to >20:1). Further experimental and electrochemical investigations indicated the crucial role of dynamic kinetic resolution of the aldol intermediate in the reaction mechanism.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Dhananjay S. Nipate, Neha Meena, Prakash N. Swami, Krishnan Rangan, Anil Kumar
Summary: In this study, the synthesis of functionalized benzo[a]phenazines and indazolo[2,3-a]quinolines was achieved through Rh(III)-catalyzed oxidative annulation of 2-arylquinoxalines and 2-aryl-2H-indazoles with allyl alcohols. The method showed a wide substrate scope, excellent functional group tolerance, good to high yields of annulated products, and the capability for scaled-up synthesis. A tentative mechanism of the annulation reaction was proposed based on a preliminary mechanistic investigation.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Ruonan Zhang, Abudukadi Tudi, Xia Yang, Xuping Wang, Zhihua Yang, Shujuan Han, Shilie Pan
Summary: A new lead tellurium borate material with a unique fundamental building block [B4O10] was synthesized and found to exhibit high birefringence. The structure-property relationship was discussed using first-principles calculations.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Amresh Kumar Singh, Baishali Thakurta, Anupam Giri, Monalisa Pal
Summary: This study introduces three key concepts for the quick synthesis of large-scale high-quality 2D materials films and their utilization in device fabrication.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Reina Hagiwara, Shun Nishimura, Kosuke Okeyoshi
Summary: A copolymer-conjugated nanocatalytic system has been developed to improve electron transfer and enhance photoinduced H2 generation.
CHEMICAL COMMUNICATIONS
(2024)
