Article
Chemistry, Physical
Petr Vanura, David Sykora, Stanislav Bohm, Tereza Uhlikova
Summary: Electrospray ionization mass spectrometry was used to investigate the cation-pi interaction between Tl+ and [7]helicene. The most probable structure of the [7]helicene-Tl+ complex was derived using quantum mechanical calculations. The results showed that [7]helicene forms a tweezer structure to bind Tl+ ion through cation-pi interaction.
Article
Chemistry, Physical
Sondes Raouafi, Taye B. Demissie, Ibtissem Hajji, Amira K. Hajri, Faouzi Aloui
Summary: Two D-pi-A structured [5]Helicene derivatives were synthesized in a high overall yield using a short synthetic photochemical route. These compounds exhibit deep green color and high solubility in organic solvents, even in non-polar solvents. The alkoxy groups in the molecules efficiently prevent intermolecular contact and aggregation. The synthesized Helicene derivatives show fluorescence emission of green light and undergo one-electron oxidation and reduction.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Andrey G. Starikov, Maxim G. Chegerev, Alyona A. Starikova
Summary: A series of 1,14-dimethyl-[5]helicene derivatives with different radicals were studied for their electronic structure, exchange interactions, and cyclization reaction using quantum-chemical modeling. The results showed a high probability of transition between open and cyclic forms under thermal conditions, indicating their suitability for molecular electronic devices.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Blessy Rajan, Ashutosh V. Bedekar
Summary: In this study, several derivatives of aza[5]helicenes were synthesized and characterized, with the introduction of a methyl group in the fjord region providing sufficient conformational rigidity for the formation of stable, resolvable enantiomers. Analyzing dimethyl aza[5]helicene on chiral HPLC columns revealed the presence of resolvable isomers. Compounds 1 and 15 were further characterized using single crystal X-ray diffraction and computational analysis, along with studying their photophysical properties.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Bingliang Ji, Zewei Qi, Tongtong Ye, Shuangxuan Li, Yanwei Shi, Shuang Cui, Jinchong Xiao
Summary: Two new pentagon-embedded carbo[11]helicenes were designed and synthesized for the first time through the post-functionalization of twistacene. They showed high enantiomerization barriers and emitted strong red fluorescence. Chemical oxidation into stable cationic radicals was observed upon addition of AgSbF6. These helicenes also demonstrated promising radiative cooling behavior.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Jiri Czernek, Jiri Brus
Summary: In this study, a reliable description of stacked configurations of thiophene-cored systems is provided using high-level quantum chemical approaches. The intermolecular binding strength is quantified using the coupled cluster method and extrapolations to the complete basis set, while the physical origin is investigated using symmetry-adapted perturbation theory. These findings contribute to the understanding of charge transport properties in supramolecular junctions.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
Monirul Shaikh, Soumyajit Ghosh, Saurabh Ghosh
Summary: This study utilized DFT calculations to investigate the effects of strain on the properties of DFNA crystal, with a focus on the importance of pi stacking and non-covalent interactions. The research also explored how different types of interactions are tuned under strain.
Article
Chemistry, Multidisciplinary
Valentina Pelliccioli, Thierry Hartung, Martin Simon, Christopher Golz, Emanuela Licandro, Silvia Cauteruccio, Manuel Alcarazo
Summary: The study reports a highly enantioselective synthesis of 5,13-disubstituted dibenzo[d,d']benzo[1,2-b:4,3-b']dithiophenes, with the last two successive Au-catalyzed intra-molecular alkyne hydroarylation events being crucial for the successful assembly of these helical architectures.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Environmental Sciences
Zheng Fang, Yurong Gao, Fangbin Zhang, Kaipeng Zhu, Zihan Shen, Haixia Liang, Yue Xie, Chenglong Yu, Yanping Bao, Bo Feng, Nanthi Bolan, Hailong Wang
Summary: Biochar prepared from garden pruning waste can effectively adsorb and remove BPS pollutants. By improving the π-π interaction of biochar through high pyrolysis temperature, the adsorption capacity can be increased, achieving the goals of cost-efficiency, easy availability, and carbon-negative nature.
ENVIRONMENTAL POLLUTION
(2022)
Article
Chemistry, Physical
Nathanael J. King, Alex Brown
Summary: In this work, the conformer-rotamer ensemble sampling tool (CREST) with the GFN2-xtb method was used to explore the geometry of homodimers and heterodimers of pyrene compounds. The effects of oxidation on the dimerization process and the accuracy of the omega B97X-D4 approach were also investigated.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Materials Science, Multidisciplinary
Yuning Liang, Xue Yuan, Zaiping Zeng, Baohua Zhu, Yuzong Gu
Summary: The research focuses on improving the NLO response of MOFs by decorating ZnS nanoparticles, resulting in hybrids with high NLO response and significantly low OL threshold, making them suitable for applications in optical limiters.
MATERIALS TODAY PHYSICS
(2022)
Article
Chemistry, Physical
Yuriy Zatsikha, Tanner S. Blesener, Alex J. King, Andrew T. Healy, Philip C. Goff, Natalia O. Didukh, David A. Blank, Yuriy P. Kovtun, Victor N. Nemykin
Summary: A series of pyrene-boron-dipyrromethene (BODIPY) and pyrene-BODIPY-ferrocene derivatives with a fully conjugated pyrene fragment appended to the BODIPY core have been synthesized and characterized. The redox properties, electrochemical behavior, and interactions with nanocarbon materials of these new compounds were studied using various spectroscopic techniques, providing insights into their structure-property relationships.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Materials Science, Multidisciplinary
Hong Yuan, Liangbing Ge, Kun Ni, Xiukai Kan, Si-Ming Chen, Mengting Gao, Fei Pan, Jianglin Ye, Fang Xu, Na Shu, Jieyun Li, Tao Suo, Shu-Hong Yu, Yanwu Zhu
Summary: The study demonstrates a paper made of reduced graphene oxide with electrically conductive and mechanically robust properties, suitable for impact protection. The reinforcement is determined by synergistic π-π interaction and hydrogen bonding linkage, with defective pores within the graphene platelets playing a crucial role in enhancing interfacial binding.
SCIENCE CHINA-MATERIALS
(2021)
Article
Crystallography
Rafael Barbas, Dafne de Sande, Merce Font-Bardia, Rafel Prohens, Antonio Frontera
Summary: This work revises the crystal structure of the orthorhombic polymorph of the coupling reagent Oxyma, and reveals the presence of H-bonding and pi-hole interactions in the solid state. The study rationalizes the observed interactions using molecular electrostatic potential surfaces and characterizes them using two methodologies based on the electron density topology.
Article
Chemistry, Applied
Camila R. S. Bertallo, Leonardo S. Berlim, Danilo S. Olivier, Thais R. Arroio, Amando S. Ito, Giuliano C. Clososki
Summary: In this study, 20 novel fluorescent 5-carbonylated 2-arylindolizines derivatives were synthesized through the reaction between organolithium intermediates with different electrophiles. The photophysical properties, including electronic absorption spectra, fluorescence emission, quantum yield, and Stokes shift, were evaluated to investigate the effects of substituents. The results showed variations in absorbance peaks, fluorescence emission, decay times, quantum yield values, and Stokes shifts, with DFT calculations also performed for further analysis.
Article
Chemistry, Multidisciplinary
Zhimei Wang, Yuehuan Zhang, Qing Chen, Xin Xiao, Carl Redshaw
Summary: This study used pelargonic acid as the raw material and added Tween 80 as a surface catalyst to form pelargonic acid-Tween 80 composite vesicles. These vesicles were used to encapsulate five heterocyclic drugs and their effects on drug encapsulation and in vitro sustained release were evaluated. The results showed that the composite vesicles had high encapsulation efficiency and achieved sustained drug release in a simulated intestinal fluid environment. This study demonstrates the potential application of pelargonic acid in medicine.
CANADIAN JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Yang Luo, Wei Zhang, Jie Zhao, Mao-Xia Yang, Qian Ren, Carl Redshaw, Zhu Tao, Xin Xiao
Summary: The macrocyclic compounds pillararene and cucurbituril have attracted significant attention recently. However, there is limited research on the direct formation of supramolecular complexes with derivatized pillararenes and cucurbiturils. In this study, a novel naphthalene-derivatized pillararene NTP5 was synthesized and Q[10] was chosen as the host molecule. The encapsulation of 4-[2-(1-naphthalenyl)ethenyl]pyridine by Q[10] formed a host-guest complex in water-acetic acid solution, resulting in enhanced fluorescence and a morphological change in NTP5. Furthermore, the fluorescence of Q[10]-NTP5 could be quenched by the highly toxic pesticide paraquat through the formation of a new charge transfer ternary system. This work provides new insights into the supramolecular assemblies based on derivatized pillararenes and their potential applications.
CHINESE CHEMICAL LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Kai Chen, Zhao-Qiang Zhu, Ming-Hui Zhang, Xiang Yang, Jie Li, Chen Chen, Carl Redshaw
Summary: Based on the analysis of the crystal structures of three coordination polymers, it was found that the deprotonated 4,4'-biphenyldisulfonic acid plays an important role in the self-assembly of these coordination polymers. In complexes 1 and 2, only the TMeQ[6] is involved in coordination with the Ca2+ and Sr2+ ions. The BPDS2- is involved in outer-surface interactions with the TMeQ[6]. Meanwhile, in complex 3, the BPDS2- is also coordinated with the Ba2+ ion. These coordination polymers provide a new strategy to design and construct Q[n]-based poly-dimensional coordination polymers, which can be built by one-dimensional Q[n]-metal coordination chains via outer-surface interactions. Furthermore, complex 1 can detect NFX (norfloxacin) molecules with high selectivity.
Article
Chemistry, Multidisciplinary
Jing Xu, Qi Wang, Wei-Wei Ge, Dong Wu, Carl Redshaw, Kai Chen
Summary: In this study, 1,5-naphthalene disulfonic acid (H2NDS) was used as a structure-directing agent to construct cucurbit[5]uril-based supramolecular assemblies. Four novel assemblies were obtained by adding alkali metal cations to the Q[5]-H2NDS system. These assemblies exhibited similar structures and the main difference was the coordination modes of the metal cations. Compound 2 showed high selectivity in detecting NFX molecules and could capture AR, CV, and MB from aqueous media.
Article
Chemistry, Multidisciplinary
Yi Gong, Fei Chen, Jethro Beamish-Cook, Mark R. J. Elsegood, Max Derbyshire, Oliver Rowe, Carl Redshaw
Summary: A series of compounds with different structures were synthesized through solvothermal reactions, which exhibited porous 3D frameworks and could be used as polymerization catalysts. It was found that the choice of solvent and ligands affected both the structure and activity of the products.
Article
Chemistry, Applied
Xinyi Song, Hongxi Guo, Shuning Yu, Le Huang, Carl Redshaw, Qilong Zhang, Ruquan Ye, Xing Feng
Summary: Disordered motion is an intrinsic property of molecules, and controlling molecular motion can lead to interesting molecular geometry and novel opto-electronic behavior. In this study, a series of pyrene-based compounds were synthesized to observe molecular motion. Introduction of 2,5-dimethoxyphenyl units at the pyrene core resulted in different molecular conformations. The detailed molecular geometries were investigated using NMR spectroscopy and DFT calculations. The photophysical properties of these compounds were also studied to understand the relationship between molecular conformations and photophysical properties. The diversity of molecular conformations can cause broadened FWHM emission in organic luminescence materials.
Article
Chemistry, Applied
Xinyi Song, Min Wang, Wei Liu, Heng Zheng, Carl Redshaw, Xing Feng, Zujin Zhao, Ben Zhong Tang
Summary: A series of pyrene-based triphenylamine analogues were synthesized to investigate the stereoscopic effects on emission behavior. The integration of pyrene and different substituents led to improvements in fluorescence intensity while retaining aggregation-caused quenching (ACQ), except for the tetraphenylethylene (TPE) decorated compound which exhibited aggregation-induced emission (AIE). The molar absorbance coefficients were influenced by the degree of conjugation and electronic effects. The stereoscopic effect of these analogues caused slight changes in emission upon grinding. Additionally, the compounds PyCz and PyTPE were found suitable for use in OLED devices due to their thermal stability and quantum yields.
Article
Physics, Applied
Yongsi Liu, Haijun Liao, Le Huang, Ye Xiao, Minru Wen, Huafeng Dong, Fugen Wu, Xing Feng
Summary: First-principles density-functional theory calculations were used to investigate the effect of surface polarization and structural deformation on the formation and stabilization of polarons in two-dimensional Ruddlesden-Popper perovskites. The orientational distribution of organic cations induces surface polarization, and the surface dipole moment can be described by the distances between N and the nearest I atoms along the c axis. Structural deformation and surface dipole moments lead to separate real-space distributions of hole and electron polarons. In addition, the structural deformation and surface polarization are closely related to the reorientation of organic cations and can be effectively controlled by it, which significantly affects the stability of polarons.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Organic
Xu Zhou, Xiaohui Wang, Tian-Yu Zhang, Lingyi Shen, Xian-Jiong Yang, Qi-Long Zhang, Hong Xu, Carl Redshaw, Xing Feng
Summary: Anions are important for the balance and regulation of the environment and human health, but excess anions can cause ecological and environmental problems. This study synthesized water-soluble pyrene-based cationic fluorophores that exhibit high sensitivity for detecting and removing the anions BF4-, PF6-, and ClO4- in aqueous solutions. These fluorescent probes show turn-on emission characteristics even at low concentrations of anions, and also act as efficient precipitating agents. This work opens up new possibilities for using pyrene-based fluorophores as turn-on fluorescence probes for anion detection and as effective precipitating agents in environmental settings.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Spectroscopy
Qinghong Bai, Yu Xia, Guangyan Liang, Chenhui Wang, Carl Redshaw, Xin Xiao
Summary: A new fluorescent probe TPy-SD with aggregation-induced emission (AIE) property was synthesized and characterized. TPy-SD showed excellent selectivity and sensitivity towards Zn2+ and could be used as a dual probe for the detection of cations and anions. The complex of TPy-SD with Zn2+ was found to be a simple and effective means for the detection of pyrophosphates (PPi) in solution.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Multidisciplinary
Hua-Long Li, Jing-Yi Cao, Ze-Dong Yu, Guang Yang, Zeng-Min Xue, Chuan-Zeng Wang, Wen-Xuan Zhao, Yi Zhao, Carl Redshaw, Takehiko Yamato
Summary: In this study, two pyrene-based luminogens with reasonable photoluminescence efficiency and blue emission were synthesized and characterized. They showed a sensitive response towards electron deficient nitroaromatics, especially nitroaniline, based on a photo-induced electron transfer mechanism. The detection limit for p-nitroaniline was as low as 8.58 x 10(-9) M, with a fluorescence quenching efficiency of up to 99.5%. These results provided a low-cost and simple strategy for trace nitroaniline sensing.
MATERIALS CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Physical
Wei Zhang, Xingmei Guo, Cong Li, Jiang-Yan Xue, Wan-Ying Xu, Zheng Niu, Hongwei Gu, Carl Redshaw, Jian-Ping Lang
Summary: An efficient bifunctional electrocatalyst, Co-CNHSCs, consisting of ultralong N, S-doped carbon nano-hollow-sphere chains and encapsulated Co nanoparticles, is developed with superior catalytic activities for ORR and OER in alkaline media. The optimized catalyst Co-CNHSC-3 exhibits outstanding electrocatalytic abilities, including a high specific capacity of 1023.6 mAh g(Zn)(-1) and excellent reversibility after 80 hours at 10 mA cm(-2) in a Zn-air battery system.
Article
Chemistry, Multidisciplinary
Henry J. S. Banks, Josef W. A. Frese, Mark R. J. Elsegood, Carl Redshaw
Summary: In this study, different combinations of organomagnesium reagents and zinc bromide were used to synthesize mixed-metal calix[4]arene systems. These systems showed intriguing molecular structures and were capable of ring opening polymerization of ε-caprolactone under different conditions, producing mixtures of low and high molecular weight products with varying end groups.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Shaoling Li, Wei Liu, Xinyi Song, Chuan-Zeng Wang, Carl Redshaw, Xing Feng
Summary: This study presents a new pyrene-based fluorescent probe for the detection of p-nitroaniline with a limit of detection as low as 6.18 x 10-9 M, showing potential applications in detecting trace amounts of nitroaniline isomers.
NEW JOURNAL OF CHEMISTRY
(2023)
Review
Materials Science, Multidisciplinary
Qian Wang, Xing Feng, Hong Xu, Guo Guo, Ying Li, Qilong Zhang
Summary: Antibacterial hydrogels, as novel materials with antibacterial activity, have been widely used in the biomedical field for drug delivery, stimulus-responsive activation, and synergistic antibacterial therapy.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
