In the title compound, C(21)H(23)NO(4)S, the dihedral angle between the naphthalene residue and the benzene ring is 7.66 (3)°. In the molecule, there are some short C-H⋯O interactions. In the crystal, the structure is stabilized by weak intra-molecular C-H⋯O hydrogen bonds and the crystal structure is stabilized by weak C-H⋯O, C-H⋯π and π-π [centroid-centroid distance = 3.710 (2) Å] inter-actions.
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http://dx.doi.org/10.1107/S1600536812008203 | DOI Listing |
NPJ Comput Mater
January 2025
Computational Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, Kgs. Lyngby, Denmark.
We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3 transition metals. Specifically, we use density functional theory (DFT) with the PBE and PBE+U approximations to calculate the crystal structure, band gaps, and magnetic parameters of 638 monolayers. Based on a comprehensive comparison to experiments we first establish that the inclusion of the U correction worsens the accuracy for the lattice constants.
View Article and Find Full Text PDFNPJ Comput Mater
January 2025
Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland.
Density-functional theory with extended Hubbard functionals (DFT + + ) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction errors inherent to semi-local functionals which are particularly pronounced in systems with partially-filled d and f electronic states. However, achieving accuracy in this approach hinges upon the accurate determination of the on-site and inter-site Hubbard parameters.
View Article and Find Full Text PDFAdv Mater
January 2025
Chair of Inorganic Chemistry I, Technische Universität Dresden, Bergstrasse 66, 01069, Dresden, Germany.
Flexible metal-organic frameworks (MOFs) offer unique opportunities due to their dynamic structural adaptability. This review explores the impact of flexibility on gas adsorption, highlighting key concepts for gas storage and separation. Specific examples demonstrate the principal effectiveness of flexible frameworks in enhancing gas uptake and working capacity.
View Article and Find Full Text PDFSmall
January 2025
School of Advanced Materials Science and Engineering, Sungkyunkwan University, 2066, Seobu-ro, Jangan-gu, Suwon-si, Gyeonggi-do, 16419, Republic of Korea.
Solar hydrogen production using photoelectrochemical (PEC) cells requires the selection of cost-effective materials with high photoactivity and durability. CuBiO photocathodes possess an appropriate bandgap for efficient hydrogen production. However, their performance is limited by poor charge transport and interface voids formed due to the porous structure during annealing, which complicates the deposition of passivation overlayers.
View Article and Find Full Text PDFAdv Mater
January 2025
Key Laboratory of Precision and Intelligent Chemistry, CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Precision Machinery and Precision Instrumentation, National Synchrotron Radiation Laboratory, Center for Micro and Nanoscale Research and Fabrication, Institute of Advanced Technology, University of Science and Technology of China, Hefei, 230026, P. R. China.
Breaking the thermal, mechanical and lightweight performance limit of aerogels has pivotal significance on thermal protection, new energy utilization, high-temperature catalysis, structural engineering, and physics, but is severely limited by the serious discrete characteristics between grain boundary and nano-units interfaces. Herein, a thermodynamically driven surface reaction and confined crystallization process is reported to synthesize a centimeter-scale supercontinuous ZrO nanolayer on ZrO-SiO fiber aerogel surface, which significantly improved its thermal and mechanical properties with density almost unchanged (≈26 mg cm). Systematic structure analysis confirms that the supercontinuous layer achieves a close connection between grains and fibers through Zr─O─Si bonds.
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