A slow evaporation method has permitted the crystallization of two novel crystals of (2-aminomethyl)pyridindiumdihalide CHN,2Br (1) and CHN,2Cl·HO (2). The structures of the prepared compounds (1) and (2) were elucidated by single-crystal X-ray diffraction which revealed that they crystallize, respectively, with triclinic and monoclinic symmetries. Their crystal packing was stabilized by non-covalent interactions, including N-H⋯Br, C-H⋯Br, N-H⋯Cl, O-H⋯Cl and N-H⋯O hydrogen bonds. 3-D Hirshfeld surface analysis followed by 2-D fingerprint schemes gives insights into the intermolecular interactions in the crystalline structure. Furthermore, the FT-IR spectroscopy of these two compounds was carried out. The synthesized products were also screened for antioxidant and antimicrobial activities, which reveals their favourable antioxidant activities against 1,1-diphenyl-2-picrylhydrazyl (DPPH) as well as the discolouration of β-carotene.
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http://dx.doi.org/10.1039/c9ra09294c | DOI Listing |
J Mol Model
January 2025
Department of Chemistry, Birla Institute of Technology and Science, Pilani - K. K. Birla Goa Campus, Zuarinagar, 403726, Goa, India.
Context: Donor-acceptor (D-A) complexes, formed between two or more molecules held together by intermolecular forces, show interesting tunable properties and found applications in diverse fields, including semiconductors, catalysis, and sensors. In this study, we investigated the D-A complexes formed between perylene and 7,7,8,8-tetracyanoquinodimethane (TCNQ) and their chalcogen (S, Se) and fluorine derivatives. It was observed that interaction energies due to complex formation increase while the HOMO-LUMO gaps decrease with chalcogen substitutions.
View Article and Find Full Text PDFInorg Chem
January 2025
School of Environmental and Chemical Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China.
N-heterocyclic carbene (NHC)-based phosphorescent iridium complexes have attracted extensive attention due to their good optical properties and high stability in recent years. However, currently reported NHC-based iridium complexes can easily achieve emission of blue, green, or even ultraviolet light, while emission of red or deep-red light is relatively rare. Here, we report a new family of NHC-based deep-red iridium complexes (Ir1, Ir2, Ir3, and Ir4) featuring three-charge (0, -1, -2) ligands.
View Article and Find Full Text PDFProtein Sci
February 2025
Department of Cell Biology and Genetics, Texas A&M Health Science Center, Texas A&M University, Bryan, Texas, USA.
The Drosophila intrinsically disordered protein Ultrabithorax (Ubx) undergoes a series of phase transitions, beginning with noncovalent interactions between apparently randomly organized monomers, and evolving over time to form increasingly ordered coacervates. This assembly process ends when specific dityrosine covalent bonds lock the monomers in place, forming macroscale materials. Inspired by this hierarchical, multistep assembly process, we analyzed the impact of protein concentration, assembly time, and subphase composition on the early, noncovalent stages of Ubx assembly, which are extremely sensitive to their environment.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
School of Chemical Engineering, Sungkyunkwan University, 2066, Seobu-ro, Jangan-gu, Suwon-si, Gyeonggi-do 16419, Republic of Korea.
Controlling intermolecular interactions, such as triplet-triplet annihilation (TTA) and triplet-polaron annihilation (TPA), is crucial for achieving high quantum efficiency in organic light-emitting diodes (OLEDs) by suppressing exciton loss. This study investigates the molecular design of tetradentate Pt(II) complexes used for singlet exciton harvesting in fluorescent OLEDs to elucidate the relationship between the chemical structure of the ligands and exciton quenching mechanisms. It was discovered that the bulkiness of substituents is pivotal for maximizing quantum efficiency in these devices.
View Article and Find Full Text PDFThe elimination of the A' unit from -type Y6-derivatives has led to the development of a new class of -benzodipyrrole (-BDP)-based A-DBD-A-type NFAs. In this work, two new A-DBD-A-type NFAs, denoted as CFB and CMB, are designed and synthesized, where electron-withdrawing fluorine atoms and electron-donating methyl groups are substituted on the benzene ring of the -BDP moiety, respectively. CFB exhibits a blue-shifted absorption spectrum, stronger intermolecular interactions, shorter π-π stacking distances, and more ordered 3D intermolecular packing in the neat and blend films, enabling it to effectively suppress charge recombination in the PM6:CFB device showing a higher PCE of 16.
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