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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