English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

The importance of thermal decompositions during the oxidation of methyl tertbutyl ether (MTBE) has motivated a theoretical investigation of reactions: C 4 H 9 OCH 2  → t-C 4 H 9  + CH 2 O Eq. (r.1), C 4 H 8 OCH 3  → i-C 4 H 8  + CH 3 O Eq. (r.2) in comparison with reaction CH 3 OCH 2  → CH 3  + CH 2 O Eq. (r.3). The conventional  ab-initio  molecular orbital procedures have been used to calculate the potential energy surface of the corresponding reactions and the thermodynamic properties of the reactants and the activated complex. The transition state theory (TST) has allowed to deduce the unimolecular rate constants:  k  1  = 4.0 × 10 14 exp(−23800/ RT ) s −1 ,  k  2  = 1.5 × 10 13 exp(−21800/ RT ) s −1 ,  k  3  = 2.32 × 10 14 exp(−28190/ RT ) s −1  ( E  a : cal mol -1 ). The rate constant obtained for reaction (r.3) from our calculations is in good agreement with the literature data. No experimental data are available for reactions (r.1) and (r.2). Use of  Troe´s formalism allows to evaluate the influence of pressure on the rate constants below 1200 K.

Rate Constants Deduced by Ab-Initio Calculations for Decomposition Reactions of CH 3 OCH 2 , C 4 H 9 OCH 2 and C 4 H 8 OCH 3 Radicals