| Computation of Bond Dissociation Energies for Removal of Nitrogen Dioxide Groups in Certain Aliphatic Nitro Compounds |
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| 引用本文： | 邵菊香 程新路 杨向东 向士凯. Computation of Bond Dissociation Energies for Removal of Nitrogen Dioxide Groups in Certain Aliphatic Nitro Compounds[J]. 中国物理快报, 2006, 23(4): 819-821 |
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| 作者姓名： | 邵菊香 程新路 杨向东 向士凯 |
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| 作者单位： | [1]Department of Physics and Electronic Information, Yibin University, Yibin 644007 [2]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 [3]Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under grant Nos 10376021, 10274055, the Chinese Academy of Engineering Physics, and the Research Fund for the Doctoral Programme of High Education of China under grant No 20020610001. |
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| 摘 要： | 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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| 关 键 词： | 分解能量 二氧化氮 硝基化合物 脂肪族 分子物理学 |
| 收稿时间： | 2005-11-03 |
| 修稿时间： | 2005-11-03 |
Computation of Bond Dissociation Energies for Removal of Nitrogen Dioxide Groups in Certain Aliphatic Nitro Compounds |
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| SHAO Ju-Xiang, CHENG Xin-Lu, YANG Xiang-Dong, XIANG Shi-Kai. Computation of Bond Dissociation Energies for Removal of Nitrogen Dioxide Groups in Certain Aliphatic Nitro Compounds[J]. Chinese Physics Letters, 2006, 23(4): 819-821 |
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| Authors: | SHAO Ju-Xiang CHENG Xin-Lu YANG Xiang-Dong XIANG Shi-Kai |
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