Results 81 to 90 of about 9,273,531 (285)

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

Donor‐Strength‐Driven Evolution From Charge‐Transfer to Polymethine Excited States in CurcBF2 Derivatives

Advanced Optical Materials, EarlyView.
Donor strength governs the excited‐state character and TADF behavior of donor‐acceptor‐donor borondifluoride curcuminoid derivatives. Increasing donor strength drives a transition from charge‐transfer TADF to a zwitterionic polymethine structure with predominantly local excited‐state emission and suppressed TADF.
Anthony D'Aléo, Guillaume Michaluszko, Amandine Coron, Dae‐Hyeon Kim, Alban de Gary, Danillo Valverde, Elena Zaborova, Emilie Couzigné, Lorry Engel, Loïc Mager, Gabriel Canard, Chihaya Adachi, Yoann Olivier, Jean‐Charles Ribierre   +13 more
wiley   +1 more source

Substituent Effects on the Ring Opening of 2-Aziridinylmethyl Radicals

, 2016
Substituent effects on the ring-opening reactions of 2-aziridinylmethyl radicals were studied systematically for the first time utilizing the ONIOM(QCISD(T)/6-311+G(2d,2p):B3LYP/6-311+G(3df,2p)) method.
Yao Fu (386864), Qing-Xiang Guo (1266663), Yi-Min Wang (1979599), Lei Liu (5074)   +3 more
core   +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

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

Construction of Sabatier Volcanoes for CO2 Hydrogenation to C1‐2 Oxygenates Using Data‐Efficient Machine Learning

Advanced Science, EarlyView.
A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
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

Synchronized Imaging of Hydrogen Peroxide and Hydroxyl Radical in Pyroptosis and Epilepsy

Advanced Science, EarlyView.
A dual‐responsive fluorescent probe, HH, enables synchronized visualization of H2O2 and •OH through spectrally resolved green and red channels. By tracking redox dynamics in pyroptosis and epilepsy models, HH reveals ROS elevation during seizure‐like pathology and supports evaluation of antioxidant and antiepileptic therapeutic interventions.
Yabing Gan, Yuling Xu, Ting Yu, Yang Li, Xin Jiang, Haoyu Jin, Haitao Li, Youyu Zhang, Peng Yin, Jong Seung Kim   +9 more
wiley   +1 more source