【作者单位】aDepartment of Chemistry, Taiyuan Normal University, Taiyuan, 030031, China;bSchool of Chemistry and Materials Science, Shanxi Normal University, Linfen, 041004, China
【年份】2015
【卷号】Vol.620
【页码】82-87
【ISSN】0009-2614
【摘要】 The reaction mechanism of linear butadiynyl radical CH with methanol was studied at the CCSD/aug-cc-pVTZ//BB1K/6-311+G level. Six different hydrogen abstraction channels were considered, and methyl-H and hydroxyl-H of CHOH abstractions by C1 atom ...
with CH3OH">Theoretical study on the reaction of 