Article
Materials Science, Multidisciplinary
O. Ouadah, G. Merad, H. Si Abdelkader
Summary: The study found that alloying with B and C atoms can destabilize the TiAl/Ti3Al interface, while N and O atoms are beneficial for stability. Among them, adding O impurity has the best effect on stability. Additionally, B, N, and O segregation will strengthen the gamma/alpha(2) interface, while C can greatly improve ductility.
Article
Chemistry, Applied
Thibault Pariat, Pauline M. Verite, Denis Jacquemin, Julien Massue, Gilles Ulrich
Summary: A dual-emissive fluorophore, HBBODipic, with an Excited-State Intramolecular Proton Transfer (ESIPT) process has been described. It has been used for generating panchromatic white-emission and ratiometric detection of substrates.
Review
Chemistry, Inorganic & Nuclear
Yun-Xia Qu, Pei-Yu Liao, Yan-Cong Chen, Ming-Liang Tong
Summary: This article reviews the coordination chemistry, single-molecule magnetism, and optical properties of lanthanide complexes based on the hexadentate mixed ligand H2bbpen, aiming to find relevant correlations between magnetic and optical structures to promote further developments in this family and related systems.
COORDINATION CHEMISTRY REVIEWS
(2023)
Article
Chemistry, Multidisciplinary
Thibault Pariat, Maxime Munch, Martyna Durko-Maciag, Jaroslaw Mysliwiec, Pascal Retailleau, Pauline M. Verite, Denis Jacquemin, Julien Massue, Gilles Ulrich
Summary: HBX fluorophores are well-known for their synthetic versatility, photostability, and strong solid-state fluorescence. However, their performance is heavily quenched in solution due to efficient non-radiative pathways. In this study, a simple structural modification of the heteroring in HBX dyes led to significant changes in emission color, dual emission engineering, and fluorescent quantum yield, showing promising abilities as bright dual-state emitters in both solution and solid state.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Engineering, Environmental
Ajay Kumar Chinnam, Jatinder Singh, Richard J. Staples, Jeanne M. Shreeve
Summary: This study presents two simple and efficient synthetic routes to a novel material, bis (3-(trinitromethyl) - 1H-1,2,4-triazol-5-yl) methanone, with high performance, acceptable thermostability, and low mechanical sensitivity, which are desirable properties in competitive material design. The material exhibits interesting chemical reactivity and has been well characterized using advanced spectroscopic techniques. The findings suggest that expanding the functionality of carbonyl-bridged compounds may offer an alternative approach to achieve high-performing materials.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Shijie Li, Ruijun Gou, Chaoyang Zhang
Summary: This study extracts typical n-pi stacked energetic crystals from the CSD and categorizes them into three forms. The n-pi stacking in energetic crystals exhibits a weak electrostatic attraction, weaker than intermolecular HB and pi-pi stacking. The n-pi stacking exhibits a mode of T-shape and can hardly occur alone for planar molecules with strong HB acceptors and donors.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Multidisciplinary
Xiaopeng Zhang, Tianyang Hou, Qiuhan Lin, Pengcheng Wang, Dongxue Li, Yuangang Xu, Ming Lu
Summary: An interesting 3D energetic motif based on Ag(i) ion, cyclo-pentazolate anion (cyclo-N-5(-)) and ethylenediamine (EDA) was prepared. The addition of EDA molecules increased the onset decomposition temperature and reduced the mechanical sensitivity of the material. The detonation performance was between the two counterparts.
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Chemistry, Multidisciplinary
Kunal Kumar, Olaf Stefanczyk, Szymon Chorazy, Koji Nakabayashi, Shin-ichi Ohkoshi
Summary: Gold complexes can form excimers and exciplexes under light excitation. By assembling different gold ions, the emission color can be tuned, enabling the complexes to function as colorimetric thermometers and ratiometric thermal sensors with high sensitivity.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Organic
Timothee Stoerkler, Thibault Pariat, Adele D. Laurent, Denis Jacquemin, Gilles Ulrich, Julien Massue
Summary: This article describes various synthetic pathways to introduce sterically hindered substituents to the proton donor side of ESIPT-capable fluorophores. It also investigates the influence of solvent properties on the optical properties of the dyes. The study confirms that ESIPT fluorophores do not undergo pi-stacking in the solid-state.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Kana Ishisone, Guido Ori, Mauro Boero
Summary: This study provides a detailed insight into the structural and electronic interactions in the ionic liquid targeted for low-power electronics and optoelectronic devices. Through first principles dynamical simulations and long-lasting dynamical simulations, the nature of bonding and non-bonding interactions, conformational changes, induced dipole moments, and the mobilities of the ionic species are revealed. Additionally, the analysis of the electronic structure and charge distributions helps to understand the electrostatic interactions, hydrogen bonding properties, and the infra-red and dielectric response of the system.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Wenjing Wang, Yong Deng, Xiumin Chen, Xuquan Wang, Zhongqian Zhao, Bingyang He, Hongyu Wang, Wei Li, Peilin Xu, Qi Yin
Summary: As the cluster size increases, the structure tends to be spherical, with In and Zn atoms dispersed in the system. The binding force of In-In and Zn-In bonds is stronger than that of Zn-Zn bonds. The nonmetallicity of clusters decreases while the metallicity increases with cluster size, and even clusters are more stable than odd clusters.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Marcos A. S. Francisco, Felipe Fantuzzi, Thiago M. Cardozo, Pierre M. Esteves, Bernd Engels, Ricardo R. Oliveira
Summary: This study discusses the design principles and computational investigation of new organometallic platforms containing stable manganese-manganese bonds. The analysis focuses on the metal-carbene interaction and auxiliary coordination to generate short metal-metal bonds, closed-shell singlet multiplicities, and positive singlet-triplet energy gaps. The research identifies two classes of viable synthetic targets with thoroughly investigated electrostructural properties.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
Arne Joakim C. Bunkan, Nina G. Reijrink, Tomas Mikoviny, Markus Muller, Claus J. Nielsen, Liang Zhu, Armin Wisthaler
Summary: The OH-initiated photo-oxidation of N-methylmethanimine (CH3N=CH2) was studied using experimental, theoretical and modeling approaches. The experiment results identified the major primary products as CH2=NCHO and CH3N=CHOH/CH2=NCH2OH. Theoretical calculations and modeling provided the rate coefficient of the reaction and discussed the atmospheric fate of CH3N=CH2.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
