Internal energy dependence of the unimolecular dissociation channels of dimethyl ether

Quimica nova

Peres, Rodrigo¹  Linnert, Harrald Victor¹ 

[1] Universidade de São Paulo, São Paulo

关键词: Rice-Ramsperger-Kassel-Marcus theory;    ab initio calculations;    dimethyl ether.;   

DOI  :  10.1590/S0100-40422004000100008

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

Internalenergy dependence of the competitive unimolecular dissociation channels of dimethylether were studied with the statistical RRKM formalism. The C-O and C-H fissionreactions and the 1,2-H and 1,3-H shifts, and 1,1-H2 and 1,3-H2molecular eliminations are discussed as a function of energy dependence of ka(E*),the microcanonical rate constant for production of transition states. C-O fissionis the dominant process while reaction channels involving C-H fission, 1,1-H2and 1,3-H2 elimination and production of MeOH should be competitiveat energies around 400 kJ mol-1. The less favorable process is thechannel of CH4 formation.

【 授权许可】

CC BY