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Incorporation of an electron-withdrawing -SOCF substituent to cyclometalating C^N-phenylpyridine (ppy) ligand resulted in an expected blue-shifted phosphorescence in the corresponding homoleptic complex, showing the emission of λ = 464 nm at 300 K. One of its heteroleptic derivatives, modified by a pyrazolyl borate LX ligand, , exhibited further blue-shifted phosphorescence of λ = 460 nm at 300 K. Cyclic voltammograms (CVs) and density-functional theory (DFT) calculations supported the efficacy of the electron-withdrawing capability of the SOCF substituent lowering HOMO energy and obtained widened bandgaps and resumed blue emissions for all of the iridium complexes studied. The homoleptic complexes of both substituents, and , reached the higher quantum yields () of (0.89 and 0.72), respectively. Similarly, emission quantum yields () of the heteroleptic derivatives were reported to be (0.75, 0.83, and 0.87) for , , and , respectively. Emission kinetics support the enhanced quantum efficiency when and values are compared between and , and both values favorably contribute to attaining a higher quantum efficiency for . Among solution-processed multilayered devices having an ITO/PEDOT:PSS/TCTA:Ir dopant (10:1, /)/TmPyPB/Liq/Al structure, a heteroleptic dopant, , exhibited better device performance, reporting an external quantum efficiency (EQE) of 1.14%, current efficiency (CE) of 2.31 cd A, and power efficiency (PE) of 1.21 lm W, together with blue chromaticity of CIE = (0.16, 0.32).
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http://dx.doi.org/10.1021/acs.inorgchem.9b02672 | DOI Listing |
ACS Appl Bio Mater
September 2025
School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, China.
The generation of reactive oxygen species (ROS) through nanozyme-mediated sonocatalytic therapy has demonstrated remarkable therapeutic efficacy in the field of cancer. Nevertheless, it remains a significant challenge for nanozymes with a single catalytic active center to generate sufficient ROS via Fenton or Fenton-like reactions to effectively induce tumor cell death. In order to enhance the catalytic efficacy, we devised and synthesized a multiple active centre and mitochondrial-targeted perovskite nanozyme (NCFP), doped with cobalt (Co) element, and incorporated 4-carboxybutyltriphenylphosphonium bromide (TPP) as a mitochondrial targeting marker for ultrasound (US)-assisted enzyme-like catalytic treatment of tumors.
View Article and Find Full Text PDFJ Chem Inf Model
September 2025
Department of Chemistry, Delaware State University, Dover, Delaware 19901, United States.
The calculation of the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap for chemical molecules is computationally intensive using quantum mechanics (QM) methods, while experimental determination is often costly and time-consuming. Machine Learning (ML) offers a cost-effective and rapid alternative, enabling efficient predictions of HOMO-LUMO gap values across large data sets without the need for extensive QM computations or experiments. ML models facilitate the screening of diverse molecules, providing valuable insights into complex chemical spaces and integrating seamlessly into high-throughput workflows to prioritize candidates for experimental validation.
View Article and Find Full Text PDFJ Chem Theory Comput
September 2025
Materials DX Research Center, National Institute of Advanced Industrial Science and Technology, Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.
The quantum mechanics/molecular mechanics (QM/MM) method is a powerful approach for investigating solid surfaces in contact with various types of media, since it allows for flexible modeling of complex interfaces while maintaining an all-atom representation. The mean-field QM/MM method is an average reaction field model within the QM/MM framework. The method addresses the challenges associated with the statistical sampling of interfacial atomic configurations of a medium and enables efficient calculation of free energies.
View Article and Find Full Text PDFPhys Rev Lett
August 2025
The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
Simulating large-scale lattice dynamics remains a long-standing challenge in condensed matter and materials science, where mechanical and thermal behaviors arise from coupled vibrational modes. We introduce a quantum algorithm that reformulates general harmonic lattice dynamics as a time-dependent Schrödinger equation governed by a sparse, Hermitian Hamiltonian. This enables the use of Hamiltonian simulation techniques on quantum devices, offering exponential speedup in the number of atoms N.
View Article and Find Full Text PDFPhys Rev Lett
August 2025
Southern University of Science and Technology, Department of Physics, State Key Laboratory of Quantum Functional Materials, and Guangdong Basic Research Center of Excellence for Quantum Science, Shenzhen 518055, China.
Quantum computing is expected to provide an exponential speedup in machine learning. However, optimizing the data loading process, commonly referred to as "quantum data embedding," to maximize classification performance remains a critical challenge. In this Letter, we propose a neural quantum embedding (NQE) technique based on deterministic quantum computation with one qubit (DQC1).
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