Tag: 100-200

Ding, Lanlan; Zheng, Wenrui; Wang, Yingxing published an article in 2015, the title of the article was Theoretical study on homolytic C(sp2)-O cleavage in ethers and phenols.Synthetic Route of 321-28-8 And the article contains the following content:

The C-O homolytic bond dissociation enthalpies (BDEs) of many ethers were calculated by high-level ab initio methods including G4, G3, CBS-Q, CBS-4M as well as 26 d. function theory (DFT) methods. Among the DFT methods, wB97 provided the most accurate results and the root mean square error (RMSE) is 9.3 kJ mol-1 for 72 C-O BDE calculations Therefore, extensive C(sp2)-O BDEs and the substituent effect of alkenyl ethers, para-position Ph ethers/phenols as well as several typical heterocyclic ethers were investigated in detail by wB97 methods, which is important for the understanding of the chem. process involved in the cross-coupling reactions. For alkenyl ethers, the different substituents exhibited significant effects on C(sp2)-O BDEs, especially, the conjugate effect of the substituents on the O atom can greatly decrease the C(sp2)-O BDEs. In addition, the NBO anal. produced good linear correlations between the C(sp2)-O BDEs and qC × qO values (the qC and qO values denoted the natural charge of C and O atoms of the C-O bond, resp.). For para-position Ph ethers and phenols, excellent linear relationships between the C(sp2)-O BDEs with substituent constant σp+ are found. Further discussion of the substituent effect separated into the ground effect and the radical effect can further help us to understand the essence. For several five-membered typical heterocyclic ethers, a larger bond angle change will lead to a smaller C-O BDE. The experimental process involved the reaction of 1-Fluoro-2-methoxybenzene(cas: 321-28-8).Synthetic Route of 321-28-8

The Article related to homolytic carbon sp oxide cleavage ether phenol dft wb97, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Synthetic Route of 321-28-8

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Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

On April 30, 2020, Du, Tianshu; Quina, Frank H.; Tunega, Daniel; Zhang, Jianyu; Aquino, Adelia J. A. published an article.Recommanded Product: 150-78-7 The title of the article was Theoretical O-CH3 bond dissociation enthalpies of selected aromatic and non-aromatic molecules. And the article contained the following:

Although Me transfer reactions are important in both chem. and biol. systems, there is a need for thermodn. parameters related to Me affinity and O-CH3 bond dissociation enthalpies (BDEs) relevant to a full understanding of the mechanisms of Me transfer reactions. As a prelude to the construction of a database of O-CH3 BDEs, the present work examines the reliability of a series of theor. methods for the prediction of O-CH3 BDEs using a set of 25 compounds that included both aromatic and non-aromatic mols. The BDEs calculated by d. functional theory (DFT) with traditional exchange-correlation functions exhibited much larger errors than those obtained by either the M06-2X or G4 methods. For the non-aromatic compounds, M06-2X/def2-TZVP performed slightly better than G4, but G4 was more accurate for the aromatic mols. As a result, we recommend G4 as the preferred method for the theor. estimation of O-CH3 bond dissociation enthalpies, although M06-2X may be a good alternative for large complex mols. when the use of G4 is impractical. The experimental process involved the reaction of 1,4-Dimethoxybenzene(cas: 150-78-7).Recommanded Product: 150-78-7

The Article related to aromatic compound bond cleavage enthalpy, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Recommanded Product: 150-78-7

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Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

On April 30, 2020, Du, Tianshu; Quina, Frank H.; Tunega, Daniel; Zhang, Jianyu; Aquino, Adelia J. A. published an article.Related Products of 93-04-9 The title of the article was Theoretical O-CH3 bond dissociation enthalpies of selected aromatic and non-aromatic molecules. And the article contained the following:

Although Me transfer reactions are important in both chem. and biol. systems, there is a need for thermodn. parameters related to Me affinity and O-CH3 bond dissociation enthalpies (BDEs) relevant to a full understanding of the mechanisms of Me transfer reactions. As a prelude to the construction of a database of O-CH3 BDEs, the present work examines the reliability of a series of theor. methods for the prediction of O-CH3 BDEs using a set of 25 compounds that included both aromatic and non-aromatic mols. The BDEs calculated by d. functional theory (DFT) with traditional exchange-correlation functions exhibited much larger errors than those obtained by either the M06-2X or G4 methods. For the non-aromatic compounds, M06-2X/def2-TZVP performed slightly better than G4, but G4 was more accurate for the aromatic mols. As a result, we recommend G4 as the preferred method for the theor. estimation of O-CH3 bond dissociation enthalpies, although M06-2X may be a good alternative for large complex mols. when the use of G4 is impractical. The experimental process involved the reaction of 2-Methoxynaphthalene(cas: 93-04-9).Related Products of 93-04-9

The Article related to aromatic compound bond cleavage enthalpy, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Related Products of 93-04-9

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Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

On April 30, 2020, Du, Tianshu; Quina, Frank H.; Tunega, Daniel; Zhang, Jianyu; Aquino, Adelia J. A. published an article.Application In Synthesis of 1,2-Dimethoxybenzene The title of the article was Theoretical O-CH3 bond dissociation enthalpies of selected aromatic and non-aromatic molecules. And the article contained the following:

Although Me transfer reactions are important in both chem. and biol. systems, there is a need for thermodn. parameters related to Me affinity and O-CH3 bond dissociation enthalpies (BDEs) relevant to a full understanding of the mechanisms of Me transfer reactions. As a prelude to the construction of a database of O-CH3 BDEs, the present work examines the reliability of a series of theor. methods for the prediction of O-CH3 BDEs using a set of 25 compounds that included both aromatic and non-aromatic mols. The BDEs calculated by d. functional theory (DFT) with traditional exchange-correlation functions exhibited much larger errors than those obtained by either the M06-2X or G4 methods. For the non-aromatic compounds, M06-2X/def2-TZVP performed slightly better than G4, but G4 was more accurate for the aromatic mols. As a result, we recommend G4 as the preferred method for the theor. estimation of O-CH3 bond dissociation enthalpies, although M06-2X may be a good alternative for large complex mols. when the use of G4 is impractical. The experimental process involved the reaction of 1,2-Dimethoxybenzene(cas: 91-16-7).Application In Synthesis of 1,2-Dimethoxybenzene

The Article related to aromatic compound bond cleavage enthalpy, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Application In Synthesis of 1,2-Dimethoxybenzene

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

On May 5, 2021, Seki, Rin; Hara, Naofumi; Saito, Teruhiko; Nakao, Yoshiaki published an article.Category: ethers-buliding-blocks The title of the article was Selective C-O Bond Reduction and Borylation of Aryl Ethers Catalyzed by a Rhodium-Aluminum Heterobimetallic Complex. And the article contained the following:

We report the catalytic reduction of a C-O bond and the borylation by a rhodium complex bearing an X-type PAlP pincer ligand. We have revealed the reaction mechanism based on the characterization of the reaction intermediate and deuterium-labeling experiments Notably, this novel catalytic system shows steric-hindrance-dependent chemoselectivity that is distinct from conventional Ni-based catalysts and suggests a new strategy for selective C-O bond activation by heterobimetallic catalysis. The experimental process involved the reaction of 2-Methoxynaphthalene(cas: 93-04-9).Category: ethers-buliding-blocks

The Article related to aromatic hydrocarbon preparation reduction aryl ether rhodium aluminum catalyst, arylboronic ester preparation reduction borylation aryl ether bimetallic catalyst, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Ethers, Sulfides, and The Corresponding Onium Compounds and other aspects.Category: ethers-buliding-blocks

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Cao, Zhen; Bassani, Dario M.; Bibal, Brigitte published an article in 2018, the title of the article was Photoreduction of thioether gold(III) complexes: mechanistic insight and homogeneous catalysis.SDS of cas: 929-37-3 And the article contains the following content:

Complexes formed between AuCl3 and thioether ligands underwent a photoinduced reductive elimination under homogeneous conditions in dichloromethane and toluene solutions to afford the corresponding AuI complexes. All the gold(III) complexes were rapidly reduced to the gold(I) chloride complexes under 365 nm irradiation or ambient light while being thermally stable below 55 °C. The mechanism of photoreduction through Cl2 elimination is discussed based on a kinetic study and the chem. trapping of chlorine species: Cl2, radical Cl., and possibly Cl+. The catalytic activities of the gold(III) chloride complexes and the corresponding gold(I) complexes obtained by in situ reduction were evaluated in the cyclization of N-propargylic amides to oxazoles. The merits of such photoreducible complexes in homogeneous gold catalysis are illustrated by a cascade reaction catalyzed by thioether gold complexes that affords a 4H-quinolizin-4-one in high yields. The experimental process involved the reaction of 2-(2-(Vinyloxy)ethoxy)ethanol(cas: 929-37-3).SDS of cas: 929-37-3

The Article related to photoreduction gold cyclization catalyst amide oxazole thioether, gold, homogeneous catalysis, photoreduction, reaction mechanisms, reduction, thioether ligand, Radiation Chemistry, Photochemistry, and Photographic and Other Reprographic Processes: Radiation Chemistry and Photochemistry and other aspects.SDS of cas: 929-37-3

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Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

On March 15, 2012, Chen, Hua; Yang, Jinliang; Guo, Dongfang; Wang, Liyuan; Nie, Jun published an article.Product Details of 929-37-3 The title of the article was Photopolymerization kinetics of α-disulfone cationic photoinitiator. And the article contained the following:

An α-disulfone cationic photoinitiator called 4-tolyl Me disulfone was synthesized and characterized by UV-vis absorption spectroscopy, LCMS, IR and NMR. Eight vinyl ether monomers were chosen to study the kinetics of photopolymerization by real-time IR spectroscopy (FT-IR). It showed that 4-tolyl Me disulfone was an effective cationic photoinitiator. The rate of polymerization and ultimate conversion increased with increase of 4-tolyl Me disulfone concentration and light intensity. The experimental process involved the reaction of 2-(2-(Vinyloxy)ethoxy)ethanol(cas: 929-37-3).Product Details of 929-37-3

The Article related to disulfone cationic photoinitiator photopolymerization vinyl ether monomer, photolysis disulfone photopolymerization catalyst, Radiation Chemistry, Photochemistry, and Photographic and Other Reprographic Processes: Radiation Chemistry and Photochemistry and other aspects.Product Details of 929-37-3

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

On April 30, 2020, MacKenzie, Ian A.; Wang, Leifeng; Onuska, Nicholas P. R.; Williams, Olivia F.; Begam, Khadiza; Moran, Andrew M.; Dunietz, Barry D.; Nicewicz, David A. published an article.Safety of 1,2-Dimethoxybenzene The title of the article was Discovery and characterization of an acridine radical photoreductant. And the article contained the following:

Photoinduced electron transfer (PET) is a phenomenon whereby the absorption of light by a chem. species provides an energetic driving force for an electron-transfer reaction1-4. This mechanism is relevant in many areas of chem., including the study of natural and artificial photosynthesis, photovoltaics and photosensitive materials. In recent years, research in the area of photoredox catalysis has enabled the use of PET for the catalytic generation of both neutral and charged organic free-radical species. These technologies have enabled previously inaccessible chem. transformations and have been widely used in both academic and industrial settings. Such reactions are often catalyzed by visible-light-absorbing organic mols. or transition-metal complexes of ruthenium, iridium, chromium or copper5,6. Although various closed-shell organic mols. have been shown to behave as competent electron-transfer catalysts in photoredox reactions, there are only limited reports of PET reactions involving neutral organic radicals as excited-state donors or acceptors. This is unsurprising because the lifetimes of doublet excited states of neutral organic radicals are typically several orders of magnitude shorter than the singlet lifetimes of known transition-metal photoredox catalysts7-11. Here we document the discovery, characterization and reactivity of a neutral acridine radical with a maximum excited-state oxidation potential of -3.36 V vs. a SCE, which is similarly reducing to elemental lithium, making this radical one of the most potent chem. reductants reported12. Spectroscopic, computational and chem. studies indicate that the formation of a twisted intramol. charge-transfer species enables the population of higher-energy doublet excited states, leading to the observed potent photoreducing behavior. We demonstrate that this catalytically generated PET catalyst facilitates several chem. reactions that typically require alkali metal reductants and can be used in other organic transformations that require dissolving metal reductants. The experimental process involved the reaction of 1,2-Dimethoxybenzene(cas: 91-16-7).Safety of 1,2-Dimethoxybenzene

The Article related to intramol photoinduced electron transfer dehalogenation acridine detosylation photocatalyst photocatalysis, Radiation Chemistry, Photochemistry, and Photographic and Other Reprographic Processes: Radiation Chemistry and Photochemistry and other aspects.Safety of 1,2-Dimethoxybenzene

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

On May 20, 2022, Li, Yonglong; Wang, Teng; Wang, Ying; Deng, Zhijie; Zhang, Li; Zhu, Aonan; Huang, Yanmin; Zhang, Cancan; Yuan, Mingjian; Xie, Wei published an article.SDS of cas: 93-04-9 The title of the article was Tunable Photocatalytic Two-Electron Shuttle between Paired Redox Sites on Halide Perovskite Nanocrystals. And the article contained the following:

Perovskite semiconductors as advanced solar energy-converting materials are promising catalysts for photoredox organic synthesis. Despite the high concentration of charge carriers generated on the perovskite surface, efficient utilization of these nonequilibrium and shambolic energetic carriers to trigger a chem. reaction remains a hot and challenging subject. Here, we report a photon-mediated electron shuttle between paired redox sites on perovskite nanocrystals for the reformation of highly stable carbon-halogen bonds, where both surface electrons and holes are utilized simultaneously. The photo-redox cascade can be effortlessly tailored by precise control of the surface-reducing/-oxidizing reaction rates, which unlocks the transformation for a wide range of (het)arenes. This work demonstrates colloidal perovskite photocatalysts for the direct installation of more than 10 different synthetically important functional groups onto arenes and heteroarenes. The experimental process involved the reaction of 2-Methoxynaphthalene(cas: 93-04-9).SDS of cas: 93-04-9

The Article related to tunable photocatalytic two electron shuttle halide perovskite nanocrystal photocatalyst, Radiation Chemistry, Photochemistry, and Photographic and Other Reprographic Processes: Radiation Chemistry and Photochemistry and other aspects.SDS of cas: 93-04-9

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

On October 5, 2011, Arumugam, Selvanathan; Popik, Vladimir V. published an article.HPLC of Formula: 929-37-3 The title of the article was Patterned Surface Derivatization Using Diels-Alder Photoclick Reaction. And the article contained the following:

The utility of photochem. induced hetero-Diels-Alder reaction for the light-directed surface derivatization and patterning was demonstrated. Glass slides functionalized with vinyl ether moieties are covered with aqueous solution of substrates conjugated to 3-(hydroxymethyl)-2-naphthol (NQMP). Subsequent irradiation via shadow mask results in an efficient conversion of the latter functionality into reactive 2-naphthoquinone-3-methide (oNQM) in the exposed areas. ONQM undergoes very facile hetero Diels-Alder addition (kD-A ≈ 4 × 104 M-1s-1) to immobilized vinyl ether mols. resulting in a photochem. stable covalent link between a substrate and a surface. Unreacted oNQM groups are rapidly hydrated to regenerate NQMP. The click chem. based on the addition of photochem. generated oNQM to vinyl ether works well in aqueous solution, proceeds at high rate under ambient conditions, and does not require catalyst or addnl. reagents. This photoclick strategy represents an unusual paradigm in photopatterning: the surface itself is photochem. inert, while photoreactive component is present in the solution The short lifetime (τ ≈ 7 ms in H2O) of the active form of a photoclick reagent in aqueous solution prevents its migration from the site of irradiation, thus allowing for the spatial control of surface derivatization. Both o-naphthoquinone methide precursors and vinyl ethers are stable in dark and the reaction is orthogonal to other derivatization techniques, such as acetylene-azide click reaction. The experimental process involved the reaction of 2-(2-(Vinyloxy)ethoxy)ethanol(cas: 929-37-3).HPLC of Formula: 929-37-3

The Article related to photoinduced patterned surface derivatization hetero diels alder photoclick reaction, Radiation Chemistry, Photochemistry, and Photographic and Other Reprographic Processes: Radiation Chemistry and Photochemistry and other aspects.HPLC of Formula: 929-37-3

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem