Results 101 to 110 of about 9,469,736 (295)

Substituent Effect on the Acid-Promoted Hydrolysis of 2-Aryloxazolin-5-one: Normal vs Reverse

, 2016
Computational investigations on the acid-promoted hydrolysis of 2-aryl-4,4-dimethyloxazolin-5-one (AMO) and its seven para- and meta-substituted derivatives (with electron-donating groups R = OH, OCH3, CH3 and electron-withdrawing groups R = Cl, m-Cl ...
Yi Zeng (20895), Ying Xue (12144), Guosen Yan (2199094)   +2 more
core   +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

New quantum chemical parameter for the substituent effect in benzene based on charge flux

, 2018
Charge distributions determining the electrostatic potential in monosubstituted benzenes are investigated. As a result, a new quantum chemical parameter for substituent effect, which would be useful in information coding (in terms of molecular ...
Lee, JY, Mhin, BJ, Kim, KS
core   +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

Pyrazole‐Derived Antibacterial Compounds Effectively Treat Methicillin‐Resistant Staphylococcus Aureus Infections by Inhibiting Aspartate Transcarbamoylase

Advanced Science, EarlyView.
This study unveils a novel antibacterial mechanism against MRSA, in which the compound Py‐27 selectively targets and inhibits aspartate transcarbamoylase (ATCase), a key enzyme in pyrimidine synthesis. This inhibition disrupts DNA replication, induces oxidative damage, leading to potent bactericidal activity.
Xiaorong Yang, Xinyuan Cao, Lixia Dai, Feng Yang, Jing Wang, Yudong Ma, Tong Bu, Zile Gong, Xueyan Liu, Changcai Bai, Xiaolou Miao, Xiaofei Shang   +11 more
wiley   +1 more source

N–O Dual Functional Group Transposition via Energy Transfer Photocatalysis

Advanced Science, EarlyView.
N–O dual functional group transposition (dFGT) enabled by the photocatalytic energy transfer (EnT) has been developed. This methodology is applicable to both activated and unactivated alkyl derivatives for dFGT, and it also successfully extended to N–N dFGT, demonstrating its general applicability.
Lei Bao, Xueyu Wang, Yang Zhou, Beibei Zhan, Xiaheng Zhang   +4 more
wiley   +1 more source

Effect of Substituent on Ionisation of Saturated Fatty Acids

, 1964
The length of tho carbon chain of a fatty acid molecule has been found to have little effect on the ioniea­tion of the unsubstituted acid. Decided changes in pK values are observed when a substituent is introduced into the moleclue.
S. C. Rakshit and S. Guha
core   +1 more source

Artificial Intelligence‐Driven Inverse Design of Singlet Fission Candidates in the Acene family

Advanced Science, EarlyView.
In this work, we describe an AI‐driven inverse design platform predicting S1 and T1 energies across acenes with high accuracy. Using Hammett σ constants as descriptors and RNN models coupled with optimization algorithms, it efficiently explores ≈1014 structures, uncovering novel SF candidates from benzene to pentacene. Freely accessible at https://alba.
Rafael G. Uceda, Boris Pérez‐Cañedo, Sandra Míguez‐Lago, Carlos M. Cruz, Joaquín J. Torres, Omar Núñez, Luis Álvarez de Cienfuegos, Antonio J. Mota, Delia Miguel, Juan M. Cuerva   +9 more
wiley   +1 more source

Visible‐Light‐Mediated Lewis Acid‐Catalyzed Diradical Hydrogen Atom Transfer Reaction of Enamides

Advanced Science, EarlyView.
The Lewis acid catalysis was crucial for the success of the DHAT reaction of enamides by lowering the energy of the triplet excited state and modulating the reactivity of the formed diradical intermediate in a carbon‐to‐carbon 1,5‐DHAT and consequent cyclization that allows the functionalization of C(sp3)−H bonds to construct a variety of novel β ...
Yao Huang, Baoyu Yang, Xiang Zhou, Israel Fernández, Kexue Xia, Yang Xiong   +5 more
wiley   +1 more source

Substituent Effect on Triplet State Aromaticity of Benzene

, 2020
Density functional theory calculations have been performed to explore the substituent effect on benzene’s structure and aromaticity upon excitation to the first triplet excited state (T1).
Marija Baranac-Stojanović (1447213), Marija Baranac-Stojanović   +1 more
core   +1 more source