Heats of formation for the azine series: A Gaussian-3 study

Abstract

Applying the Gaussian-3 (G3) model and its variant G3(MP2), and using the atomization scheme, the heats of formation (DHf) at 0 K and 298 K have been calculated for twelve monocyclic azines with the general formula Nn(CH)6-n,n = 1, 2, , 6. Upon comparing the calculated results with available experimental data, it is found that the calculated structural parameters agree very well with the experimental ones. Additionally, most of the calculated DHf values are well within ±10 kJ mol-1 of the available experimental data. Thus, it is concluded that the unfavorable accumulation of component errors found in the Gaussian-2 methods is greatly reduced in the G3 models. Also, the calculated DHf values for those azines for which no experimental data exists should be reliable estimates.

Keywords

• azines
• heats of formation
• Gaussian-3 calculation