Month: November 2022

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

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

On August 31, 2021, Li, Rui; Du, Tianshu; Liu, Jingxing; Aquino, Adelia J. A.; Zhang, Jianyu published an article.Recommanded Product: 578-58-5 The title of the article was Theoretical Study of O-CH3 Bond Dissociation Enthalpy in Anisole Systems. And the article contained the following:

Understanding ubiquitous Me transfer reactions requires a systematic study of thermodynamical parameters that could reveal valuable information about the nature of the chem. bond and the feasibility of those processes. In the present study, the O-CH3 bond dissociation enthalpies (BDEs) of 67 compounds belonging to phenol/anisole systems were calculated employing the Gaussian-4 (G4) method. Those compounds contain different substituents including alkyl groups, electron-donating groups (EDGs), and electron-withdrawing groups (EWGs). The results show that the bigger branched alkyl groups and EDGs will destabilize the O-CH3 bond, while EWGs have the opposite effect. A combination of different effects including steric effects, hydrogen bonds, and substituents and their position can achieve around 20 kcal/mol difference compared to the basic Ph frame. Also, the linear correlation between σp+ and O-CH3 BDE can provide a reference for the O-CH3 BDE prediction. The present study represents a step forward to establish a comprehensive O-CH3 BDE database to understand the substituent effect and make its contribution to the rational design of inhibitors and drugs. The experimental process involved the reaction of 2-Methylanisole(cas: 578-58-5).Recommanded Product: 578-58-5

The Article related to oxygen methyl bond dissociation enthalpy anisole substituent effect, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Recommanded Product: 578-58-5

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

On August 31, 2021, Li, Rui; Du, Tianshu; Liu, Jingxing; Aquino, Adelia J. A.; Zhang, Jianyu published an article.Reference of 1-Fluoro-2-methoxybenzene The title of the article was Theoretical Study of O-CH3 Bond Dissociation Enthalpy in Anisole Systems. And the article contained the following:

Understanding ubiquitous Me transfer reactions requires a systematic study of thermodynamical parameters that could reveal valuable information about the nature of the chem. bond and the feasibility of those processes. In the present study, the O-CH3 bond dissociation enthalpies (BDEs) of 67 compounds belonging to phenol/anisole systems were calculated employing the Gaussian-4 (G4) method. Those compounds contain different substituents including alkyl groups, electron-donating groups (EDGs), and electron-withdrawing groups (EWGs). The results show that the bigger branched alkyl groups and EDGs will destabilize the O-CH3 bond, while EWGs have the opposite effect. A combination of different effects including steric effects, hydrogen bonds, and substituents and their position can achieve around 20 kcal/mol difference compared to the basic Ph frame. Also, the linear correlation between σp+ and O-CH3 BDE can provide a reference for the O-CH3 BDE prediction. The present study represents a step forward to establish a comprehensive O-CH3 BDE database to understand the substituent effect and make its contribution to the rational design of inhibitors and drugs. The experimental process involved the reaction of 1-Fluoro-2-methoxybenzene(cas: 321-28-8).Reference of 1-Fluoro-2-methoxybenzene

The Article related to oxygen methyl bond dissociation enthalpy anisole substituent effect, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Reference of 1-Fluoro-2-methoxybenzene

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

Shiung, Kui Shiu; Yu, Dan; Tzeng, Sheng Yuan; Tzeng, Wen Bih published an article in 2012, the title of the article was Cation spectroscopy of o-fluoroanisole and p-fluoroanisole by two-color resonant two-photon mass-analyzed threshold ionization.Application In Synthesis of 1-Fluoro-2-methoxybenzene And the article contains the following content:

Two-color resonant 2-photon mass-analyzed threshold ionization spectroscopy was applied to record the cation spectra of o- and p-fluoroanisole isomers. The adiabatic ionization energies of these 2 structural isomers are 67,354 ± 5 and 66,437 ± 5 cm-1, resp. The observed active normal modes of the cations mainly result from the in-plane ring and substituent-sensitive vibrations. Probably the relative location of the F and OMe substituents can slightly influence the transition energy and mol. vibrations. The experimental process involved the reaction of 1-Fluoro-2-methoxybenzene(cas: 321-28-8).Application In Synthesis of 1-Fluoro-2-methoxybenzene

The Article related to fluoroanisole isomer resonant two photon color threshold ionization, Optical, Electron, and Mass Spectroscopy and Other Related Properties: Electron, X-Ray, and Photoelectron Spectroscopy and other aspects.Application In Synthesis of 1-Fluoro-2-methoxybenzene

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

On March 1, 2021, Zhang, Ping; Xu, Xin; Cui, Yong-Fan; Wei, Xiao-Hong; memg, Shu-Juan; Sun, Yin-Xia published an article.Application of 91-16-7 The title of the article was A highly sensitive and selective bissalamo-coumarin-based fluorescent chemical sensor for Cr3+/Al3+ recognition and continuous recognition S2-. And the article contained the following:

A bissalamo-coumarin-based chem. sensor H4L was designed and synthesized. It was found that the sensor mol. can selectively recognize Cr3+ and Al3+. In a buffer solution system, its complex L – Cr3+ is highly sensitive to the detection of S2- anion, and the sensor H4L can recognize Cr3+ at an acceptable physiol. pH. Within the range, L – Cr3+ can recognize S2- anions with high selectivity and sensitivity. The detection limit for the sensor mol. H4L to recognize Cr3+ is 4.87 x 10-7 M, and the quenching constant with Cr3+ is 2.406 x 106 M-1. It was calculated that the detection limit of L – Cr3+ as a sensor was 8.23 x 10-7 M, and the binding constant with S2- anion was 1.44 x 106 M-1. The possible recognition mechanisms were discussed by UV, fluorescence titration, ESI-mass spectrometry and Job curve. In addition, S2- in different water samples was detected and the recovery was good. The experimental process involved the reaction of 1,2-Dimethoxybenzene(cas: 91-16-7).Application of 91-16-7

The Article related to sulfur chromium aluminum bissalamo coumarin fluorescent chem sensor, Radiation Chemistry, Photochemistry, and Photographic and Other Reprographic Processes: Photopolymerization Imaging Systems and other aspects.Application of 91-16-7

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

On December 31, 2018, Maji, Arun; Dahiya, Amit; Lu, Gang; Bhattacharya, Trisha; Brochetta, Massimo; Zanoni, Giuseppe; Liu, Peng; Maiti, Debabrata published an article.Safety of 2-(2-(Vinyloxy)ethoxy)ethanol The title of the article was H-bonded reusable template assisted para-selective ketonisation using soft electrophilic vinyl ethers. And the article contained the following:

Herein, a directed para-selective ketonisation technique of arenes was disclosed, overriding electronic bias and structural congestion, in the presence of a polar protic solvent. The concept of hard-soft interaction along with in situ activation techniques is utilized to suppress the competitive routes. Mechanistic pathways are investigated both exptl. and computationally to establish the hypothesis. Synthetic utility of the protocol is highlighted in formal synthesis of drugs, drug cores, and bioactive mols. The experimental process involved the reaction of 2-(2-(Vinyloxy)ethoxy)ethanol(cas: 929-37-3).Safety of 2-(2-(Vinyloxy)ethoxy)ethanol

The Article related to benzylsilyl ether regioselective ketonisation electrophilic vinyl ether, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Ketones and Derivatives, Including Quinones and Sulfur Analogs and other aspects.Safety of 2-(2-(Vinyloxy)ethoxy)ethanol

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

Levesque, Taleah M.; Kinney, R. Garrison; Arndtsen, Bruce A. published an article in 2020, the title of the article was A palladium-catalyzed C-H functionalization route to ketones via the oxidative coupling of arenes with carbon monoxide.Recommanded Product: 1,4-Dimethoxybenzene And the article contains the following content:

The development of a new palladium-catalyzed method to generate ketones via the oxidative coupling of two arenes and CO was described. This transformation was catalyzed by simple palladium salts and was postulated to proceed via the conversion of arenes into high energy aroyl triflate electrophiles. Exploiting the latter could also allow the synthesis of unsym. ketones from two different arenes. The experimental process involved the reaction of 1,4-Dimethoxybenzene(cas: 150-78-7).Recommanded Product: 1,4-Dimethoxybenzene

The Article related to ketone preparation, arene carbon monoxide oxidative coupling palladium catalyst, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Ketones and Derivatives, Including Quinones and Sulfur Analogs and other aspects.Recommanded Product: 1,4-Dimethoxybenzene

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

On December 4, 2020, Wanniang, Kmendashisha; Shangpliang, O. Risuklang; Marpna, Ibakyntiew D.; Lipon, Tyrchain Mitre; Laloo, Badaker M.; Myrboh, Bekington published an article.Recommanded Product: 2-Methylanisole The title of the article was Metal-Free Three-Component Coupling Reaction of Ketones with Electron-rich Arenes and Selenium Dioxide for the Synthesis of α-Arylselanyl Ketones. And the article contained the following:

A metal-free three-component coupling reaction of aryl alkyl/alkyl ketones, SeO2, and phenols/anisoles is described. This multicomponent reaction provides a straightforward and facile pathway for the synthesis of α-((4-hydroxy/methoxyphenyl)selanyl)-aryl alkyl/alkyl ketones in the presence of p-toluenesulfonic acid for the C-Se bond formation process. The method offers an attractive and simple procedure using commonly available shelf reagents to deliver organoselenides that, to our knowledge, are being reported here for the first time. The experimental process involved the reaction of 2-Methylanisole(cas: 578-58-5).Recommanded Product: 2-Methylanisole

The Article related to organoselenide synthesis three component coupling ketone arene selenium dioxide, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Ketones and Derivatives, Including Quinones and Sulfur Analogs and other aspects.Recommanded Product: 2-Methylanisole

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

On January 7, 2022, Gu, Yuanyun; Zhang, Zhen; Wang, Yan-En; Dai, Ziteng; Yuan, Yaqi; Xiong, Dan; Li, Jie; Walsh, Patrick J.; Mao, Jianyou published an article.Formula: C8H10O The title of the article was Benzylic Aroylation of Toluenes Mediated by a LiN(SiMe3)2/Cs+ System. And the article contained the following:

Chemoselective deprotonative functionalization of benzylic C-H bonds is challenging, because the arene ring contains multiple aromatic C(sp2)-H bonds, which can be competitively deprotonated and lead to selectivity issues. Recently it was found that bimetallic [MN(SiMe3)2 M = Li, Na]/Cs+ combinations exhibit excellent benzylic selectivity. Herein, is reported the first deprotonative addition of toluenes to Weinreb amides mediated by LiN(SiMe3)2/CsF for the synthesis of a diverse array of 2-arylacetophenones. Surprisingly, simple Me benzoates also react with toluenes under similar conditions to form 2-arylacetophenones without double addition to give tertiary alc. products. This finding greatly increases the practicality and impact of this chem. Some challenging substrates with respect to benzylic deprotonations, such as fluoro and methoxy substituted toluenes, are selectively transformed to 2-aryl acetophenones. The value of benzylic deprotonation of 3-fluorotoluene is demonstrated by the synthesis of a key intermediate in the preparation of Polmacoxib. The experimental process involved the reaction of 2-Methylanisole(cas: 578-58-5).Formula: C8H10O

The Article related to aryl acetophenone preparation, methyl benzoate weinreb amide toluene benzylic aroylation, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Ketones and Derivatives, Including Quinones and Sulfur Analogs and other aspects.Formula: C8H10O

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

On May 1, 2020, Llopis, Natalia; Baeza, Alejandro published an article.Product Details of 93-04-9 The title of the article was Oxidation of Electron-Rich Arenes Using HFIP-UHP System. And the article contained the following:

The straightforward oxidation of electron-rich arenes, namely, phenols, naphthols, and anisole derivatives, under mild reaction conditions, is described by means of the use of an environmentally benign HFIP-UHP system. The corresponding quinones or hydroxylated arenes were obtained in moderate to good yields. The experimental process involved the reaction of 2-Methoxynaphthalene(cas: 93-04-9).Product Details of 93-04-9

The Article related to oxidation electron rich arene hfip uhp, quinone hydroxylated arene preparation green chem, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Ketones and Derivatives, Including Quinones and Sulfur Analogs and other aspects.Product Details of 93-04-9

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