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Computation of Bond Dissociation Energies for Removal of Nitrogen Dioxide Groups in Certain Aliphatic Nitro Compounds |
| SHAO Ju-Xiang1,2;CHENG Xin-Lu2;YANG Xiang-Dong2;XIANG Shi-Kai3 |
| 1Department of Physics and Electronic Information, Yibin University, Yibin 644007
2Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
3Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 |
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| Cite this article: |
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SHAO Ju-Xiang, CHENG Xin-Lu, YANG Xiang-Dong et al 2006 Chin. Phys. Lett. 23 819-821 |
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Abstract Bond dissociation energies for removal of nitrogen dioxide groups in 10 aliphatic nitro compounds, including nitromethane, nitroethylene, nitroethane, dinitromethane, 1-nitropropane, 2-nitropropane, 1-nitrobutane, 2-methyl-2-nitropropane, nitropentane, and nitrohexane, are calculated using the highly accurate complete basis set (CBS-Q) and the three hybrid density functional theory (DFT) methods B3LYP, B3PW91 and B3P86 with 6-31G** basis set. By comparing the computed bond dissociation energies and experimental results, we find that the B3LYP/6-31G** and B3PW91/6-31G** methods are incapable of predicting the satisfactory bond dissociation energy (BDE). However, B3P86/6-31G** and CBS-Q computations are capable of giving the calculated BDEs, which are in extraordinary agreement with the experimental data. Nevertheless, since CBS-Q computational demands increase rapidly with the number of containing atoms in molecules, larger molecules soon become prohibitively expensive. Therefore, we suggest to take the B3P86/6-31G** method as a reliable method of computing the BDEs for removal of the NO2 groups in the aliphatic nitro compounds.
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| Keywords:
31.15.Ew
33.15.-e
33.15.Fm
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Published: 01 April 2006
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