31G** and CCSD(T)/6-311++G**//MP2/6-31G** calculations have been used to investigate the H-abstraction reaction from CH 3 OCH 3 (DME) whereas MP2/6-31G**//MP2/6-31G** and PMP2/6-31G**//MP2/6-31G** levels have been used to model the H-abstraction reaction from (CH 3 ) 3 COCH 3 (MTBE) by OH. The methodology used has been proved to be adequate to reproduce the experimental geometrical parameters for the reactants and the C-H bond energies. The reaction rate constants for DME, calculated using the transition state theory reproduce the reported experimental results. The fact that H-abstraction is favored from the methoxy group of MTBE in comparison to the tert-butyl group has also been reproduced.y Electronic supplementary information (ESI) available: optimized structural parameters, energies, zero point energies and dipole moments for reactants, products, and transition states (Tables S1-8). See
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.