C2HCl2+O2 反应的产品隧道和机制被步扫描调查解决时间的 Fourier 变换红外线的排放光谱学和 G3MP2//B3LYP/6311G (d, p ) 电子结构计算的水平。HCl,公司,和 CO2 的震动地激动的产品在震动的州的分发是的 IR 排放系列和产品被观察决定了哪个显示出那 HCl,公司震动地激动,初生的平均震动的精力估计了分别地是 59.8 和 51.8 kJ/mol。在有 G3MP2//B3LYP/6311G 的联合(d, p ) 计算,反应机制被描绘了,精力充沛地有利的反应小径被建议了。
The product channels and mechanisms of the C2HC12+O2 reaction are investigated by step-scan time-resolved Fourier transform infrared emission spectroscopy and the G3MP2// B3LYP/6-311G(d,p) level of electronic structure calculations. Vibrationally excited products of HCI, CO, and CO2 are observed in the IR emission spectra and the product vibrational state distribution are determined which shows that HCI and CO are vibrationally excited with the nascent average vibrational energy estimated to be 59.8 and 51.8 kJ/mol respectively. In combination with the G3MP2//B3LYP/6-311G(d,p) calculations, the reaction mechanisms have been characterized and the energetically favorable reaction pathways have been suggested.