화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.114, No.50, 13213-13221, 2010
High-Accuracy Theoretical Study on the Thermochemistry of Several Formaldehyde Derivatives
In the case of several formaldehyde derivatives, with importance in atmospheric and combustion chemistry, the currently available thermochemical values suffer from considerably large uncertainties. In this study a high-accuracy theoretical model chemistry has been used to provide accurate thermochemical data including heats of formation at 0 and 298 K and standard molar entropies at 298 K for CF2O, FCO, HFCO, HClCO, FClCO, HOCO, and NH2CO. For most of the thermochemical quantities studied here, this investigation delivers the best available estimate.