Recently I am researching about O-H BOND; BIOLOGICAL METHYLATION; DNA METHYLATION; BASIS-SETS; ENERGIES; THERMOCHEMISTRY; CLEAVAGE; QUALITY; TRENDS; ETHERS, Saw an article supported by the National Natural Science Foundation of China (NSFC)National Natural Science Foundation of China (NSFC) [21772143]; Natural Science Foundation of TianjinNatural Science Foundation of Tianjin [17JCYBJC42200]; Tianjin Youth 1000-Plan Talent Program and Startup Funding of Tianjin University; School of Pharmaceutical Science and Technology, Tianjin University, China. Published in SPRINGER in NEW YORK ,Authors: Du, TS; Quina, FH; Tunega, D; Zhang, JY; Aquino, AJA. The CAS is 151-10-0. Through research, I have a further understanding and discovery of 1,3-Dimethoxybenzene. Category: isothiazole
Although methyl transfer reactions are important in both chemical and biological systems, there is a need for thermodynamic parameters related to methyl affinity and O-CH3 bond dissociation enthalpies (BDEs) relevant to a full understanding of the mechanisms of methyl 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 theoretical methods for the prediction of O-CH3 BDEs using a set of 25 compounds that included both aromatic and non-aromatic molecules. The BDEs calculated by density 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 molecules. As a result, we recommend G4 as the preferred method for the theoretical estimation of O-CH3 bond dissociation enthalpies, although M06-2X may be a good alternative for large complex molecules when the use of G4 is impractical.
Category: isothiazole. Bye, fridends, I hope you can learn more about C8H10O2, If you have any questions, you can browse other blog as well. See you lster.
Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com