Article
Chemistry, Multidisciplinary
Shoko Kikkawa, Isae Maeno, Kosuke Katagiri, Yuta Murayama, Mariko Nozawa, Hidemasa Hikawa, Isao Azumaya
Summary: The presence of indole moieties was found to have a significant impact on the chiral crystallization of molecules, with N(indole)H⋯O interactions and T-shape contacts being more favorable for chiral crystallization compared to π⋯π interactions.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Inorganic & Nuclear
Yuan-Chun He, Ying-Hui Zhou, Yu Zhao, Ya-Nan Zhang, Lingyan Wang, Shuang Wu, Fang-Hua Zhao
Summary: This study investigates the role of pi-pi interactions in the formation of coordination polymers, showcasing the construction and characterization of new coordination polymers using different metal ions and ligands.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Shouhang Li, Zhen Tong, Cheng Shao, Hua Bao, Thomas Frauenheim, Xiangjun Liu
Summary: The electrical transport properties of hexagonal close-packed noble metals are almost isotropic due to the complementary contributions of different bands. These metals have weak electron-phonon interactions, resulting in small electron-phonon scattering rates, which is beneficial for electron and thermal transport. This suggests that hexagonal close-packed noble metals have great potential in electronics and solar cells.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Organic
Asim Kumar Swain, Krzysztof Radacki, Holger Braunschweig, Prince Ravat
Summary: In this manuscript, a stereospecific synthesis of C-2- and C-1-symmetric pyrene-fused [7]helicene compounds 1 and 2 was portrayed, and their properties and enantiomerization barrier were compared.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Oleg Sidletskiy, Iaroslav Gerasymov, Yanina Boyaryntseva, Pavlo Arhipov, Serhii Tkachenko, Olga Zelenskaya, Kateryna Bryleva, Konstantin Belikov, Kheirreddine Lebbou, Christophe Dujardin, Bernd Buechner, Borys Grynyov
Summary: This study investigates the effect of carbon co-doping on Ce-doped garnets and found that tuning the cerium and carbon concentrations can enhance the light yield significantly, extending the application range of garnet-type materials.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Crystallography
Ying Sun, Yang Ye, Luguang Qi, Yunhe Bai, Xingchen Hu, Shutian Xuanyuan, Chuang Xie
Summary: In this study, an emerging strategy of regulating solid-state emission based on cocrystal engineering is reported, and a broad range of green-to-red emission is achieved in 9-anthraldehyde cocrystals. The photophysical properties of 9-AA are tuned via cocrystals through different mechanisms.
Article
Chemistry, Multidisciplinary
Jan Alfuth, Jaroslaw Chojnacki, Tadeusz Polonski, Aleksander Herman, Maria J. Milewska, Teresa Olszewska
Summary: Cocrystals of seven star-shaped triaryl compounds with pentafluorophenol (pfp) were characterized by single-crystal X-ray diffraction. The results showed that planar (or almost planar) compounds formed six 3:1 molecular complexes with well-defined layered structures. The layers consisted of alternating pfp(3) trimers linked by hydrogen bonding and triaryl molecules held together by weak C-H···F interactions. The overall crystal packing was attributed to stacking interactions between the triaryl-substituted molecules and the perfluorinated rings of pfp. The geometry of the components determined the flatness or corrugation of the layers. In the case of nonplanar triphenyl isocyanurate, the stoichiometry changed to 3:2 and the packing was controlled by intermolecular O-H···O=C hydrogen bonding.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Multidisciplinary
Xuemin Chen, Tuo Zhang, Hanxiong Liu, Jiachen Zang, Chenyan Lv, Ming Du, Guanghua Zhao
Summary: A protein engineering approach is used to design and construct shape-anisotropic protein arrays by utilizing multiple interaction sites and tunable features. The assembly of these arrays can be controlled by external stimuli and their anisotropic morphologies can be correlated with protein arrangement details through crystallography.
Article
Chemistry, Multidisciplinary
Yulia N. Toikka, Galina L. Starova, Vitalii V. Suslonov, Rosa M. Gomila, Antonio Frontera, Vadim Yu. Kukushkin, Nadezhda A. Bokach
Summary: Cocrystallization of CuI with NCNMe2 in the presence of 1,4-diiodotetrafluorobenzene (1,4-FIB) and 1,4-dibromotetrafluorobenzene (1,4-FBrB) in MeCN resulted in the formation of three cocrystals. The solid-state structures of these cocrystals were studied using X-ray diffraction. Perfluorinated haloarenes act as combined sigma- and pi-hole donors and form intermolecular contacts with the copper clusters through halogen bonding and pi-hole interactions with the iodine ligands. Theoretical calculations suggest that the formation of (cubane)•(perfluorinated haloarene) pi-hole dimer is slightly more energetically favorable than (cubane)•(perfluorinated haloarene) HaB-based sigma-hole dimer. These interactions involve additional hydrogen bonding and pi-hole(N-CN)•••X (X = Br, I) contacts, leading to moderately strong noncovalent binding between the copper clusters and the aromatic HaB donors.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Physical
Pei Qiao, Samantha Schrecke, Thomas Walker, Jacob W. McCabe, Jixing Lyu, Yun Zhu, Tianqi Zhang, Smriti Kumar, David Clemmer, David H. Russell, Arthur Laganowsky
Summary: This study used variable-temperature native mass spectrometry to investigate the thermodynamics of lipid binding events to the human G-protein-gated inward rectifier potassium channel, Kir3.2, revealing distinct thermodynamic strategies for different types of phosphatidylinositol and phosphorylated forms. The acyl chain of the lipid and the number of phosphate groups have significant impacts on the binding thermodynamics, with entropy and enthalpy playing key roles in the interactions.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Engineering, Environmental
Qiang Zhang, Juan Chen, Xin Gao, Huinan Che, Yanhui Ao, Peifang Wang
Summary: Uncovering the interaction between photocatalyst and reaction substrate, as well as the subsequent electron transfer process, is crucial for achieving effective photodegradation of pollutants. In this study, using the reduced density gradient (RDG) method, we simulated the pi-pi interactions between the photocatalyst g-C3N4 and the pollutant molecule FLU. The results showed that the pi-pi interactions between g-C3N4 and FLU facilitated electron delivery, leading to improved charge separation efficiency and direct oxidation of FLU. Furthermore, we found that the charge transfer rate was determined by the valence band level of g-C3N4 and the EHOMO of FLU, with a deeper valence band position favoring faster charge transfer and enhancing the photocatalytic degradation rate of FLU. Additionally, we proposed the possible degradation pathways of FLU through theoretical calculations and identified intermediates. Our work provides new insights into the degradation of pollutants and the rational design of highly efficient photocatalysts.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Review
Biochemistry & Molecular Biology
Daniel T. Infield, Ali Rasouli, Grace D. Galles, Christophe Chipot, Emad Tajkhorshid, Christopher A. Ahern
Summary: Cation-pi interactions arise from the strong attraction between positively charged entities and the pi-electron cloud of aromatic groups, making them well-suited to the hydrophobic/hydrophilic environment of membrane proteins. As high-resolution structural data of membrane proteins become clearer, cation-pi interactions are increasingly recognized as essential contributors to membrane protein chemistry, function, and pharmacology. Prominent examples demonstrate the significant roles of cation-pi interactions in specialized biological chemistry.
JOURNAL OF MOLECULAR BIOLOGY
(2021)
Article
Optics
S. Zazubovich, V. V. Laguta, P. Machek, K. Karnada, A. Yoshikawa, M. Nikl
Summary: Characteristics of photo- and thermally stimulated luminescence, as well as defect creation processes, were investigated in the Li+ co-doped single crystal of GAGG:Ce in the temperature range of 85-510K. Results compared with other single crystals of similar composition revealed the influence of Li+ and Mg2+ ions on various luminescence characteristics, including the conversion of Ce3+ to Ce4+ and the formation of intrinsic lattice defects in GAGG:Ce,Li crystals. Discussed were the origin of these defects and trapping centers in the crystal.
JOURNAL OF LUMINESCENCE
(2022)
Article
Materials Science, Multidisciplinary
S. Zazubovich, V Laguta, K. Kamada, A. Yoshikawa, K. Jurek, M. Nikl
Summary: The co-doping of Gd3(Ga,Al)5O12:Ce single crystals with W and Mo impurity ions significantly affects the photoluminescence and thermally stimulated luminescence characteristics, influencing various aspects such as spectra and intensity. The presence of W and Mo related electron traps in the crystals enhances the intrinsic emission contribution to the luminescence spectrum.
Article
Chemistry, Organic
Jingjie Cao, Chun-Ting Poon, Michael Ho-Yeung Chan, Eugene Yau-Hin Hong, Yat-Hin Cheng, Franky Ka-Wah Hau, Lixin Wu, Vivian Wing-Wah Yam
Summary: A new class of amphiphilic boron(iii) diketonate compounds has been synthesized, forming thin 2D nanosheet assemblies driven by non-covalent pi-pi interactions and hydrophobic interactions. Detailed studies on the self-assembly mechanism have been conducted using solvent- and temperature-dependent electronic absorption and emission experiments. The supramolecular nanostructures and morphologies have been characterized by TEM, AFM, and XRD, providing insights into the assembly of boron(iii) diketonate coordination materials.
ORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Multidisciplinary
Abu Talha Aqueel Ahmed, Sankar Sekar, Shubhangi S. Khadtare, Nurul Taufiqu Rochman, Bathula Chinna, Abu Saad Ansari
Summary: In this study, MnCo2S4 nanosheet catalyst was successfully synthesized and found to exhibit superior performance in hydrogen evolution. Compared to MnCo2S4, MnCo2S4 showed low overpotentials, moderate Tafel slope, and excellent sustainability. The outstanding performance can be attributed to the increased number of electrochemically active sites and enhanced electronic conductivity on the catalyst surface.
Article
Chemistry, Multidisciplinary
Victor V. Maltsev, Elena A. Volkova, Elizaveta V. Koporulina, Diana D. Mitina, Vladimir L. Kosorukov, Anna I. Jiliaeva, Daniil A. Naprasnikov, Konstantin N. Gorbachenya, Viktor E. Kisel
Summary: The phase relationships, crystal properties and luminescence kinetics of two complex systems were studied, including unit cell parameters, segregation coefficients of impurities, and lifetimes of energy levels.
Article
Chemistry, Multidisciplinary
Xiaoman Zhang, Wangwang Xu, W. J. Meng, Andrew C. Meng
Summary: This study successfully grew high-quality single crystal AlScN nanowires through ultra-high vacuum reactive sputtering technique and characterized their structure and properties. The nanowires exhibit significantly reduced mosaic spread and predominantly single ferroelectric domains, as well as a high piezoelectric constant.
Article
Chemistry, Multidisciplinary
Tom E. de Vries, Elias Vlieg, Rene de Gelder
Summary: Networks are important for describing relationships between people, roads between cities, reactions between chemicals, and other interactions. Bipartiteness, dividing the network into two groups, can facilitate the study of the network's structure. We have developed an algorithm that can find a near-optimal bipartisation within a reasonable time frame and used it to uncover the hidden structure of the CSD cocrystal network.
Article
Chemistry, Multidisciplinary
Chuchu Han, Jing Yang, Xin Zhang, Aisen Li, Jiang Peng
Summary: An elastic crystal based on a photo-reactive acylhydrazone derivative is reported, which exhibits reversible bending behavior under UV irradiation and heating. The crystal undergoes reversible E<->Z isomerization under light and heating conditions. The crystal demonstrates excellent elastic properties and the bending can be controlled to control the output direction of red light.
Article
Chemistry, Multidisciplinary
Lingfeng Zhang, Yu Wang, Yefeng Wang, Shuai Liu, Na Zhang, Mingmin Yang, Haixia Ma, Zhaoqi Guo
Summary: This study designs and synthesizes a series of high-energy salts compounds without heavy metal ions and azide groups. The molecular structures and stability of the compounds are confirmed through single-crystal X-ray diffraction and intermolecular interaction analysis. Furthermore, the thermal stability, energetic properties, and electrical initiation properties of the compounds are investigated, suggesting their potential as primary explosives.