首页|Should pyrolysis of diazotetranoic acid produce methylene ketene? A theoretical structural, thermochemical and kinetic study
Should pyrolysis of diazotetranoic acid produce methylene ketene? A theoretical structural, thermochemical and kinetic study
扫码查看
点击上方二维码区域，可以放大扫码查看
原文链接
NSTL
Elsevier
The pyrolytic decomposition of diazotetranoic acid (DA) to yield either methylene ketene (MK) and CO2 or carbon suboxide and formaldehyde, with liberation of nitrogen gas (N-2) in both cases, has been studied computationally using the composite CBS-QB3 method and accurate CCSD(T)/CBS level of theory. DA first undergoes a ring contraction reaction to form an intermediate (lactoketene) with the release of N-2. The lactoketene can then dissociate to form either MK and CO2 or carbon suboxide and formaldehyde. Thermodynamic and kinetic calculations indicate that the former reaction is spontaneous and occurs with low activation energy under normal temperature and pressure conditions.
NSTL
Elsevier
