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Molecular design strategy to control the crystal structure of two-dimensional (2D) π-extended organic semiconductors has not been intensively explored. We synthesized an unsymmetric tetrabenzoporphyrin derivative (TIPS-Ph-BP) to demonstrate the effect of molecular symmetry on crystal packing. TIPS-Ph-BP formed an antiparallel slipped π-stacking and 2D herringbone-like structure. An unsymmetric structure would make 2D π-stacking more stable than a one-dimensional (1D) columnar structure to counteract steric and electronic imbalance in the crystal. As a result, TIPS-Ph-BP achieved the high hole mobility of 0.71 cm V s.
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http://dx.doi.org/10.1021/acs.orglett.3c02815 | DOI Listing |
Inorg Chem
September 2025
The Key Laboratory of the Materials for Energy Conversion and Storage of Shanxi Province, Institute of Molecular Science, Shanxi University, 92 Wucheng Road, Taiyuan, Shanxi 030006, People's Republic of China.
For over half a century, clusters exhibiting unconventional bonding have captivated researchers due to their unique electronic characteristics. While most elements in the periodic table demonstrate this remarkable structural feature, sulfur has been notably absent from known global minima with a planar pentacoordinate center. Herein, we report the first binary dianion cluster, SMg, featuring a planar pentacoordinate sulfur (ppS) atom.
View Article and Find Full Text PDFJ Chem Phys
September 2025
Jülich Centre for Neutron Science (JCNS-1), Forschungszentrum Jülich GmbH, 52428 Jülich, Germany.
The static and dynamic properties of a cyclic Rouse chain modified by the introduction of an effective, spherically symmetric, attracting potential of entropic nature are studied. It is shown that a relatively weak potential can lead to a strong contraction of the polymer chain: the radius of gyration becomes much smaller compared to the size of the free cyclic chain. The pronounced decrease in the terminal relaxation time of cyclic macromolecules in the presence of a harmonic potential compared to the Rouse relaxation time leads to a lengthening of the time interval for the transition to the normal, i.
View Article and Find Full Text PDFMagn Reson Lett
May 2025
National Center for Magnetic Resonance in Wuhan, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, Wuhan, 430071, China.
Organic structure directing agents (OSDAs), such as tetrapropylammonium (TPA) cations, serve as crucial templates for the formation of zeolite frameworks. These organic molecules interact with inorganic species, guiding the assembly of the zeolite structure. In this study, we investigate the complex interplay between boron species and TPA cations during the crystallization of [B, Al]-ZSM-5 zeolites.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
September 2025
College of Materials Science and Opto-electronic Technology University of Chinese Academy of Sciences, Huairou Beijing 101408 People's Republic of China.
The title complex, [Fe(CHN)(CHN)]·3CH, possesses inversion symmetry with the iron(II) atom located on a center of symmetry. The metal atom is coordinated in a symmetric octa-hedral geometry by four pyrrole N atoms of the porphyrin ligand in the equatorial plane and two N atoms of 1-methyl-imidazole ligands in the axial sites; the complex crystallizes with three toluene solvent mol-ecules. The average Fe-N (N is a porphyrin N atom) bond length is 1.
View Article and Find Full Text PDFACS Omega
September 2025
Aarhus University, Department of Chemistry, Langelandsgade 140, Aarhus DK 8000, Denmark.
Accurately modeling the binding free energies associated with molecular cluster formation is critical for understanding atmospheric new particle formation. Conventional quantum-chemistry methods, however, often struggle to describe thermodynamic contributions, particularly in systems exhibiting significant anharmonicity and configurational complexity. We employed umbrella sampling, an enhanced-sampling molecular dynamics technique, to compute Gibbs binding free energies for clusters formed from a diverse set of new particle formation precursors, including sulfuric acid, ammonia, dimethylamine, and water.
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