Results 81 to 90 of about 67,257 (300)

Toward Universal Substituent Constants: Relating QTAIM Functional Group Descriptors to Substituent Effect Proxies

, 2023
Substituents modulate reactions, but their effects are commonly described by using proxies to their functional group properties. Substituent descriptors from the quantum theory of atoms in molecules, which are true functional group properties, are ...
Kevin M. Lefrancois-Gagnon (17014202), Robert C. Mawhinney (2145853)   +1 more
core   +1 more source

Naphthyridine‐Based Donor–Acceptor Boron Difluoride Complexes Targeting Red Emission in Organic Light‐Emitting Diodes

Advanced Optical Materials, EarlyView.
Four donor–acceptor boron difluoride complexes based on triphenylamine donor and a naphthyridine acceptor units were synthesized, studied, and applied as OLED emitters. They exhibit pronounced intramolecular charge transfer character, balanced charge transport properties, and tunable emission. Near‐unity PLQYs are achieved for selected compounds, while
Omar Lahna, Stepan Kutsiy, Dmytro Volyniuk, Roman Luboradzki, Elina Andresen, Ute Resch‐Genger, Juozas V. Grazulevicius, Pavlo Stakhira, Mykhaylo A. Potopnyk   +8 more
wiley   +1 more source

Substituent Effects in Ugi–Smiles Reactions

The Journal of Physical Chemistry A, 2013
In a recent communication, we described the mechanism of the well-known Ugi-type reactions with a model system (J. Org. Chem. 2012, 77, 1361-1366). Herein, focusing on the Ugi-Smiles coupling, we study the effects of each of the four reactants on the energy profile to further explain the experimental results.
Chéron, Nicolas, Ramozzi, Romain, El Kaim, Laurent, Grimaud, Laurence, Fleurat-Lessard, Paul   +4 more
openaire   +3 more sources

A Proline‐Integrated Donor–Acceptor Fluorophore: Water‐Vapor‐Responsive Mechanochromic Luminescence and Latent Fingerprint Visualization

Advanced Optical Materials, EarlyView.
A proline‐integrated donor–acceptor fluorophore enables multifunctional luminescence through rational molecular design. Water‐vapor‐responsive mechanochromic luminescence (MCL) with circularly polarized luminescence (CPL) switching and efficient visualization of latent fingerprints (LFPs) are realized from this single small organic molecule.
Hao Chen, Kazuki Kato, Yoshitane Imai, Suguru Ito   +3 more
wiley   +1 more source

Fluorescence of 4-Cyanophenylhydrazones: From Molecular Design to Electrospun Polymer Fibers

Molecules
The rational design of advanced functional materials with tailored fluorescence hinges on a profound understanding of the complex interplay between a molecule’s intrinsic structure and its local solid-state environment.
Paulina Sobczak-Tyluś, Tomasz Sierański, Marcin Świątkowski, Agata Trzęsowska-Kruszyńska, Oskar Bogucki   +4 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

Regioselectivity of the Claisen Rearrangement of Meta- and Para-Substituted Allyl Aryl Ethers

Reactions
The regioselectivity of the Claisen rearrangement with different meta-substituted and meta- and para-substituted allyl phenyl ethers was investigated.
William Thomas Möller, Svava Dögg Hreinsdóttir, Luis Antonio Arana, Benjamín Ragnar Sveinbjörnsson   +3 more
doaj   +1 more source

High-Valent Transition-Metal Alkylidene Complexes: Effect of Ligand and Substituent Modification [PDF]

, 1992
Article on high-valent transition-metal alkylidene complexes and the effect of ligand and substituent ...
Gordon, Mark S., Cundari, Thomas R., 1964-   +1 more
core   +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

Perylenebisimide regioisomers: Effect of substituent position on their spectroscopic, electrochemical, and photovoltaic properties

, 2015
New disubstituent fluorinated perylenebisimide regioisomers were synthesized and characterized. The single-crystal structure of a 1,6-disubstituted perylenebisimide was elucidated for the first time, which revealed that the molecules are arranged in ...
Wang, Yang, Liu, Ying, Ai, Ling, Ouyang, Xinhua, Ge, Ziyi, Liu, Zhiyang   +5 more
core