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