Results 61 to 70 of about 49,832 (253)

New description of the substituent effect on electronic spectra by means of substituent constants

Journal of Molecular Structure: THEOCHEM, 1991
著者らは近年,電子スペクトルに対する置換基効果を置換基定数で記述する新しい方法を研究してきた。電子スペクトルで測定される一重項あるいは三重項遷移エネルギー(1.3Euv)は, Swain らの FR 置換基定数あるいは湯川らの置換基定数 (σi ,σπ+,σπ-)を用いて, 1.3EUV=aF+bR+C, 1,3EUV=ασi+βσπ++γσπ-+Cと記述された。そして,これらは共役系の n-π* 吸収帯を初め,共役系および脂肪族系の n-π* 吸収帯,分子内電荷移動吸収帯,分子化合物の分子間電荷移動吸収帯およびそれら錯体形成による成分化合物自身の吸収帯などに対する置換基効果に適用できる一般式であることを明らかにした。さらに,ベンゼン置換体の吸収帯を用いて,これらの式の適用限界を議論した ...
Bunji UNO, Tanekazu KUBOTA
openaire   +2 more sources

Specific Position of Halogen in Crystalline TADF Scintillators Enables Efficient Triplet Harvesting Through Vibrational Modulation of Spin–Orbit Coupling

Advanced Materials, EarlyView.
Specific ortho‐halogenation transforms crystalline TADF emitters into efficient organic scintillators. Fluorine reduces the effective singlet–triplet separation, while chlorine combines near‐degenerate excited states with vibrational modulation of spin–orbit coupling.
Illia E. Serdiuk, Michał Mońka, Artur Sikorski, Konrad J. Drozdowski, Mohanad S. Eid, Krzysztof Wisniewski, Damian Trzybiński, Marcin E. Witkowski, Winicjusz Drozdowski   +8 more
wiley   +1 more source

Electrolyte Design for Fast‐Charging Lithium‐Based Batteries

Advanced Materials, EarlyView.
A decade of progress in fast‐charging electrolytes for lithium batteries is reviewed. Electrolyte design strategies spanning solvents, salts, additives, and advanced systems, such as localized high‐concentration electrolytes (LHCEs), are summarized. Advanced diagnostic tools for lithium plating and interphase chemistry are discussed, with perspectives ...
Chen Liu, Zehao Cui, Arumugam Manthiram
wiley   +1 more source

Aromatic Metal Corrosion Inhibitors

Corrosion and Materials Degradation
Molecular inhibitors added to the corrosive medium attacking metallic materials are a well-established way of combating corrosion. The inhibitive action proceeds via adsorption of the inhibitor on the surface to be protected.
Jessica Roscher, Dan Liu, Xuan Xie, Rudolf Holze   +3 more
doaj   +1 more source

Imide Substitution Drives the Supramolecular Assembly of Perylene Diimide Into Laterally Modulated Metallic/Semiconducting Molecular Patterns

Advanced Materials Interfaces, EarlyView.
Imide substitution with bulky 2,6‐isopropylphenyl groups induces perylene diimide to self‐assemble on Ag(111) into a monolayer with two coexisting adsorption heights. Molecules closer to the substrate gain metallic character due to charge transfer from the metal, while farther ones remain decoupled and semiconducting.
Giacomo Agnesod, Simone Pistillo, Davide Piva, Luca Schio, Daniele Toffoli, Davide Bidoggia, Maria Peressi, Alberto Morgante, Albano Cossaro, Luca Floreano, Giovanna Fronzoni, Martina Dell'Angela, Roberto Costantini   +12 more
wiley   +1 more source

Synthesis, Spectroscopy and Electrochemistry in Relation to DFT Computed Energies of Ferrocene- and Ruthenocene-Containing β-Diketonato Iridium(III) Heteroleptic Complexes. Structure of [(2-Pyridylphenyl)₂Ir(RcCOCHCOCH₃]

Molecules, 2019
A series of new ferrocene- and ruthenocene-containing iridium(III) heteroleptic complexes of the type [(ppy)2Ir(RCOCHCOR′)], with ppy = 2-pyridylphenyl, R = Fc = FeII(η5-C5H4)(η5-C5H5) and R′ = CH3 (1) or Fc (2), as well as R = Rc =
Blenerhassitt E. Buitendach, Jeanet Conradie, Frederick P. Malan, J. W. (Hans) Niemantsverdriet, Jannie C. Swarts   +4 more
doaj   +1 more source

Benzo[b]Thiophene‐Derived Low‐T1 Multi‐Resonance Emitter with Suppressed Thermally Activated Delayed Fluorescence for Extending Organic Light‐Emitting Diode Lifetime by Managing Triplet‐Related Bimolecular Interactions

Advanced Optical Materials, EarlyView.
Introducing a 5‐phenylbenzo[b]thiophene unit into the DABNA core lowers the T1 level, enlarging the ΔEST to suppress TADF. This molecular design preserves narrow deep‐blue emission while drastically reducing triplet‐related degradation. Consequently, the resulting emitter, BN‐TPh‐TPA, delivers a threefold operational lifetime over the TADF‐active t ...
Jihun Hwang, Hakjun Lee, Hyunjun Jo, Jihwan Kim, Sunghoon Joo, Sunwoo Kang, Wan Pyo Hong, Taekyung Kim   +7 more
wiley   +1 more source

Mitochondria and Neuromast Tagging With Fluorescent Gallium‐Triapine Analogues: In Cellulo MP FLIM and Zebrafish Live Imaging

Advanced Science, EarlyView.
Fluorescent BODIPY‐conjugated thiosemicarbazone ligands and their Ga(III), In(III), and Fe(III) complexes, inspired by Triapine, are developed as theranostic agents. Multiphoton FLIM and confocal microscopy in cancer cells and zebrafish reveal real‐time uptake, mitochondrial localisation, and whilst spectroscopic assays indicated preserved complex ...
Megan J. Green, Michael W. Jones, Merissa Saleem, Haobo Ge, Melita Tvardauskaite, Julia Dudzic, Fernando Cortezon‐Tamarit, Rory L. Arrowsmith, Charareh Pourzand, Gabriele Kociock‐Kohn, Nicholas H. Rees, Jonathan R. Dilworth, Stephen Faulkner, Stanley W. Botchway, David Gurevich, Sofia I. Pascu   +15 more
wiley   +1 more source

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

Advanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +5 more
wiley   +1 more source

Molecular Editing Reveals a Bilobalide Chemotype that Attenuates Prolyl Endopeptidase (PREP)‐Linked Neuroinflammation

Advanced Science, EarlyView.
Molecular editing of bilobalide uncovers BB56, a PREP‐engaging chemotype with enhanced anti‐inflammatory activity in microglia. Integrated CETSA‐MS, SAR, and pathway analyses link BB56 to attenuation of p38 MAPK/NF‐κB and NLRP3‐associated inflammatory signaling, highlighting bilobalide editing as a strategy for developing neuroinflammation‐modulating ...
Chanin Sillapachaiyaporn, Wenjing Wang, Yao Qin, Lili Yan, Stephan Scheeff, Xu He, Qiong Wu, Yue Lin, Jinsai Shang, Xin Ye, Jing Liu, Kailei Sun, Chun Wai Yeung, Junzhe Huang, Zhenghui Chen, Xiaodong Liu, Yiqun Geng, Shannon Wing Ngor Au, Bonaventure Y. Ip, Ho Ko, Billy Wai‐Lung Ng   +20 more
wiley   +1 more source