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

• Main Authors: Cheng Mei-Fun, Ho H.O., Lam C.S., Li W.K.
• Format: Article
• Language: English
• Published: Serbian Chemical Society 2002-01-01
• Series: Journal of the Serbian Chemical Society
• Subjects: azines; heats of formation; gaussian-3 calculation.
• Online Access: http://www.doiserbia.nb.rs/img/doi/0352-5139/2002/0352-51390204257C.pdf

Applying the Gaussian-3 (G3) model and its variant G3(MP2), and using the atomization scheme, the heats of formation (∆Hf) 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 ∆Hf 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 ∆Hf values for those azines for which no experimental data exists should be reliable estimates.