Elsevier eBooks, Journal Year: 2024, Volume and Issue: unknown
Published: Jan. 1, 2024
Language: Английский
Advanced Synthesis & Catalysis, Journal Year: 2024, Volume and Issue: 366(8), P. 1763 - 1769
Published: March 1, 2024
Abstract The direct conversion of specific C−H bonds to C−Si in alkanes or aromatics via catalytic methods has attracted growing research interest. Herein, we report the preparation a new iridium catalyst supported on naphthyridine‐based porous organic polymer and its successful application dehydrogenative silylation 2‐arylphenols alcohol hydrosilanes access ring‐fused oxasilacycles. synthetic method exhibits broad substrate scope good functional group compatibility while avoiding use hydrogen acceptors. In addition, this could be easily recovered from reaction system reused for at least seven times without apparent deactivation. This provides insights further design heterogeneous nanocatalysts contributes synthesis silicon‐substituted molecules.
Language: Английский
Citations
6
ACS Sustainable Chemistry & Engineering, Journal Year: 2023, Volume and Issue: 11(9), P. 3917 - 3931
Published: Feb. 22, 2023
Ionic liquids (ILs) can be used as capturing acidic gases that damage the environment. By establishing a quantitative structure–property relationship (QSPR) model of IL structure, temperature, pressure, and H2S solubility, it to screen ILs with excellent properties. In this study, molecular descriptors (MD), identifiers (MI), combinations MD MI (MD_MI) are represent structure ILs, combining pressure temperature input model; QSPR is built by coupling two models deep neural network (DNN) random forest (RF). We find constructed using DNN has best performance. The Shapley additive explanation (SHAP) method analyze features obtain most valuable information for prediction. results show contribution degree direction different in prediction solubility correctly identify impact environmental factors (temperature pressure). Finally, electrostatic potential (ESP) between was calculated study influence carbon chain lengths on H2S.
Language: Английский
Citations
15
The Journal of Physical Chemistry B, Journal Year: 2025, Volume and Issue: unknown
Published: Jan. 21, 2025
The studies on ionic liquids (ILs) and their interaction with different solvents have always been an interesting topic for experimental computational chemists. Recently, however, deep insights the molecular structures of IL–water binary mixtures mainly performed through classical simulations. Here, a comprehensive quantum mechanical study is presented seven 1-butyl-3-methylimidazolium-based ILs in absence presence water. As most important intermolecular between moieties water molecules, hydrogen bonding studied analyses. effect anions, [NO3]−, [HSO4]−, [SCN]−, [DCA]−, [BF4]−, [PF6]−, [NTf2]−, behavior interacting sample molecules investigated. Comparing implicit explicit approaches to consider solvent indicated that structure depends selected model. By considering we analyzed interactions sample. energy decomposition analysis stability IL···water systems due electrostatic component total energy. region indicator (IRI) discovered chemical bond van der Waals (vdW) are systems. Indeed, investigation each ion/ion pair surrounded by ten nearest neighbor vdW responsible cation···anion cation···water interactions, while anion···water water···water interactions. Therefore, requires further analysis. theory atoms verified nature H-bond interaction. IRI showed cyano-based [SCN]− only bonding, oxygenated [NO3]− forces also important. For other main contribution Natural orbital these originate from nanion → σO–H* electron transfer. Finally, law matching affinity (LMWA) using energy-based parameters was used predict hydrophilicity as follows: [BMIM][NO3] > [BMIM][SCN] [BMIM][DCA] [BMIM][HSO4] [BMIM][BF4] [BMIM][NTf2] [BMIM][PF6]. Results obtained current work give into electronic which necessary importance modifying properties various applications.
Language: Английский
Citations
0
Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141747 - 141747
Published: Feb. 1, 2025
Language: Английский
Citations
0
Journal of Catalysis, Journal Year: 2023, Volume and Issue: 421, P. 156 - 161
Published: March 15, 2023
Language: Английский
Citations
8
Journal of Catalysis, Journal Year: 2024, Volume and Issue: 439, P. 115774 - 115774
Published: Sept. 26, 2024
Language: Английский
Citations
1
Scientific Reports, Journal Year: 2023, Volume and Issue: 13(1)
Published: Nov. 19, 2023
An efficient method for the reduction of various ketones via [Pt(PPh3)4]-catalyzed hydroboration with HBpin has been successfully developed first time. The protocol is suitable symmetrical and unsymmetrical derivatives possessing electron donating or withdrawing functional groups. O-borylated products were easily converted to 2° alcohols hydrolysis high isolated yields. According low-temperature NMR spectroscopy, a reaction mechanism was proposed. Additionally, effective immobilization catalyst in ionic liquid [BMIM][NTf2] applied increase productivity process by carrying out reactions under repetitive batch mode, obtaining higher TON values limiting amount expensive Pt used. stability almost neglectable leaching confirmed ICP-MS analysis extracted mixture. A simple separation extraction n-heptane, immobilization, commercial availability complex, make this an attractive ketones.
Language: Английский
Citations
2
Asian Journal of Organic Chemistry, Journal Year: 2024, Volume and Issue: 13(5)
Published: March 19, 2024
Abstract An efficient and selective Pd‐catalyzed 1,4‐dihydrosilylation of alkynones has been firstly described to provide a convenient access β‐aryl carbonyl compounds under mild conditions. Various have synthesized with good yields functional group tolerance. products shown be further application in the synthesis secondary alcohol, silyl‐ether, trifluoromethylsilyl‐ether vinyl acetate derivative.
Language: Английский
Citations
0
Elsevier eBooks, Journal Year: 2024, Volume and Issue: unknown
Published: Jan. 1, 2024
Language: Английский
Citations
0