Safety of 1,3-Dimethoxybenzene. In 2020 PHYS CHEM CHEM PHYS published article about BETA-SCISSION REACTIONS; MULTIREFERENCE PERTURBATION-THEORY; CENTERED RADICAL-ADDITION; REACTION-RATE PREDICTION; BENZENE PLUS OH; ACTIVATION-ENERGIES; BIO-OILS; REACTION-MECHANISM; ANISOLE PYROLYSIS; THERMAL-CRACKING in [Maffei, Luna Pratali; Faravelli, Tiziano; Cavallotti, Carlo; Pelucchi, Matteo] Politecn Milan, CRECK Modelling Lab, Dept Chem Mat & Chem Engn G Natta, Pzza Leonardo da Vinci 32, I-20133 Milan, Italy in 2020, Cited 91. The Name is 1,3-Dimethoxybenzene. Through research, I have a further understanding and discovery of 151-10-0.
The recent interest in bio-oils combustion and the key role of mono-aromatic hydrocarbons (MAHs) in existing kinetic frameworks, both in terms of poly-aromatic hydrocarbons growth and surrogate fuels formulation, motivates the current systematic theoretical investigation of one of the relevant reaction classes in MAHs pyrolysis and oxidation:ipsosubstitution by hydrogen. State-of-the-art theoretical methods and protocols implemented in automatized computational routines allowed to investigate 14 different potential energy surfaces involving MAHs with hydroxy and methyl single (phenol and toluene) and double (o-,m-,p-C6H4(OH)(2),o-,m-,p-CH3C6H4OH, ando-,m-,p-C6H4(CH3)(2)) substituents, providing rate constants for direct implementation in existing kinetic models. The accuracy of the adopted theoretical method was validated by comparison of the computed rate constants with the available literature data. Systematic trends in energy barriers, pre-exponential factors, and temperature dependence of the Arrhenius parameters were found, encouraging the formulation of rate rules for ipsosubstitutions on MAHs. The rules here proposed allow to extrapolate from a reference system the necessary activation energy and pre-exponential factor corrections for a large number of reactions from a limited set of electronic structure calculations. We were able to estimate rate constants for other 63 ipsoaddition-elimination reactions on di-substituted MAHs, reporting in total 75 rate constants for ipsosubstitution reactionso-,m-,p-R ‘ C6H4R + -> C6H5R + ‘, with R,R ‘ = OH/CH3/OCH3/CHO/C2H5, in the 300-2000 K range. Additional calculations performed for validation showed that the proposed rate rules are in excellent agreement with the rate constants calculated using the full computational protocol in the 500-2000 K range, generally with errors below 20%, increasing up to 40% in a few cases. The main results of this work are the successful application of automatized electronic structure calculations for the derivation of accurate rate constants for ipsosubstitution reactions on MAHs, and an efficient and innovative approach for rate rules formulation for this reaction class.
Safety of 1,3-Dimethoxybenzene. Welcome to talk about 151-10-0, If you have any questions, you can contact Maffei, LP; Faravelli, T; Cavallotti, C; Pelucchi, M or send Email.
Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com