Ab Initio Calculations for Decomposition Mechanism of CH3O(CH2CH2O)(N)CH3 (N=1-4) by the Attack of O-2(-) Anion

作者：Okamoto Yasuharu^*; Kubo Yoshimi

来源：Journal of Physical Chemistry C, 2013, 117(31): 15940-15946.

DOI：10.1021/jp404849u

Ab initio molecular orbital calculations were done to examine C-O bond-breaking reactions in glyme series CH3O(CH2CH2O)(N)CH3 (N = 1-4) by the attack of superoxide anion. We focused our study on N = 4 case where the reaction barrier for the bond break becomes the highest among four glymes. Intrinsic reaction coordinate calculations showed that the barrier height measured from the reaction precursor is 1.087 eV. The value is much higher than that of the analogous bond-breaking reaction in propylene carbonate.

• 出版日期2013-8-8