Internal energy dependence of the unimolecular dissociation channels of dimethyl ether

Química Nova

Linnert, Harrald Victor¹  Peres, Rodrigo¹  Universidade de São Paulo, São Paulo¹ 

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 】

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

【 授权许可】

Unknown