An article Theoretical O-CH3 bond dissociation enthalpies of selected aromatic and non-aromatic molecules WOS:000523443000003 published article about O-H BOND; BIOLOGICAL METHYLATION; DNA METHYLATION; BASIS-SETS; ENERGIES; THERMOCHEMISTRY; CLEAVAGE; QUALITY; TRENDS; ETHERS in [Du, Tianshu; Zhang, Jianyu; Aquino, Adelia J. A.] Tianjin Univ, Sch Pharmaceut Sci & Technol, Tianjin 300072, Peoples R China; [Quina, Frank H.] Univ Sao Paulo, Inst Quim, BR-05508030 Sao Paulo, SP, Brazil; [Tunega, Daniel; Aquino, Adelia J. A.] Univ Nat Resources & Life Sci, Inst Soil Res, Peter Jordan Str 82, A-1190 Vienna, Austria; [Aquino, Adelia J. A.] Texas Tech Univ, Dept Mech Engn, Lubbock, TX 79409 USA in 2020, Cited 48. Application In Synthesis of 1,3-Dimethoxybenzene. The Name is 1,3-Dimethoxybenzene. Through research, I have a further understanding and discovery of 151-10-0
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.
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