Heats of formation for the azine series: A Gaussian-3 study
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 experim...
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Serbian Chemical Society
2002-01-01
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doaj-9f59abf41fc94c67bb9bcb235421ea882020-12-24T07:40:18ZengSerbian Chemical Society Journal of the Serbian Chemical Society0352-51391820-74212002-01-0167425726410.2298/JSC0204257C0352-51390204257CHeats of formation for the azine series: A Gaussian-3 studyCheng Mei-Fun0Ho H.O.1Lam C.S.2Li W.K.3Chinese University of Hong Kong - Department of Chemistry,, Shatin, N.T., Hong KongChinese University of Hong Kong - Department of Chemistry,, Shatin, N.T., Hong KongChinese University of Hong Kong - Department of Chemistry,, Shatin, N.T., Hong KongChinese University of Hong Kong - Department of Chemistry,, Shatin, N.T., Hong KongApplying 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.http://www.doiserbia.nb.rs/img/doi/0352-5139/2002/0352-51390204257C.pdfazinesheats of formationgaussian-3 calculation. |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Cheng Mei-Fun Ho H.O. Lam C.S. Li W.K. |
spellingShingle |
Cheng Mei-Fun Ho H.O. Lam C.S. Li W.K. Heats of formation for the azine series: A Gaussian-3 study Journal of the Serbian Chemical Society azines heats of formation gaussian-3 calculation. |
author_facet |
Cheng Mei-Fun Ho H.O. Lam C.S. Li W.K. |
author_sort |
Cheng Mei-Fun |
title |
Heats of formation for the azine series: A Gaussian-3 study |
title_short |
Heats of formation for the azine series: A Gaussian-3 study |
title_full |
Heats of formation for the azine series: A Gaussian-3 study |
title_fullStr |
Heats of formation for the azine series: A Gaussian-3 study |
title_full_unstemmed |
Heats of formation for the azine series: A Gaussian-3 study |
title_sort |
heats of formation for the azine series: a gaussian-3 study |
publisher |
Serbian Chemical Society |
series |
Journal of the Serbian Chemical Society |
issn |
0352-5139 1820-7421 |
publishDate |
2002-01-01 |
description |
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. |
topic |
azines heats of formation gaussian-3 calculation. |
url |
http://www.doiserbia.nb.rs/img/doi/0352-5139/2002/0352-51390204257C.pdf |
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