| Density Functional Calculations of C–NO_2 Bond Dissociation Energies for Nitroalkanes Molecules |
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| 引用本文： | 李小红,张瑞州,张现周,杨向东,程新路.Density Functional Calculations of C–NO_2 Bond Dissociation Energies for Nitroalkanes Molecules[J].结构化学,2007(12). |
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| 作者姓名： | 李小红 张瑞州 张现周 杨向东 程新路 |
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| 作者单位： | College of Science Henan University of Science and Technology，College of Science Henan University of Science and Technology，Department of Physics Henan Normal University，Institute of Atomic and Molecular Physics Sichuan University，Institute of Atomic and Molecular Physics Sichuan University，Luoyang 471003 China Institute of Atomic and Molecular Physics Sichuan University Chengdu 610065 China，Luoyang 471003 China，Xinxiang 453007 China，Chengdu 610065 China，Chengdu 610065 China |
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| 基金项目： | The project was supported by the National Natural Science Foundation of China (No. 10574096 and 10676025) |
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| 摘 要： | Bond dissociation energies for the removal of nitrogen dioxide group in some nit- roalkane energetic materials have been calculated by using the three hybrid density functional theory (DFT) methods B3LYP, B3PW91 and B3P86 with 6-31g** and 6-311g** basis sets. The computed BDEs have been compared with the available experimental results. It is found that the B3P86 method with 6-31g** and 6-311g** basis sets can obtain satisfactory bond dissociation energies (BDEs), which are in extraordinary agreement with the experimental data. Considering the smaller mean absolute deviation and maximum difference, the reliable B3P86/6-311g** method was recommended to compute the BDEs for the removal of nitrogen dioxide group in the nitroalkane energetic materials. Using the method, the BDEs of 8 other nitroalkane energetic materials have been calculated and the maximum difference from experimental value is 1.76 kcal·mol-1 (for the BDE of tC4H9–NO2), which further proves the reliability of B3P86/6-311g** method. In addition, it is noted that the BDEs of C–NO2 bond change slightly for main chain nitroalkane compounds with the maximum difference of only 3.43 kcal mol-1.
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Density Functional Calculations of C–NO_2 Bond Dissociation Energies for Nitroalkanes Molecules |
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| Abstract: | Bond dissociation energies for the removal of nitrogen dioxide group in some nit- roalkane energetic materials have been calculated by using the three hybrid density functional theory (DFT) methods B3LYP, B3PW91 and B3P86 with 6-31g** and 6-311g** basis sets. The computed BDEs have been compared with the available experimental results. It is found that the B3P86 method with 6-31g** and 6-311g** basis sets can obtain satisfactory bond dissociation energies (BDEs), which are in extraordinary agreement with the experimental data. Considering the smaller mean absolute deviation and maximum difference, the reliable B3P86/6-311g** method was recommended to compute the BDEs for the removal of nitrogen dioxide group in the nitroalkane energetic materials. Using the method, the BDEs of 8 other nitroalkane energetic materials have been calculated and the maximum difference from experimental value is 1.76 kcal·mol-1 (for the BDE of tC4H9–NO2), which further proves the reliability of B3P86/6-311g** method. In addition, it is noted that the BDEs of C–NO2 bond change slightly for main chain nitroalkane compounds with the maximum difference of only 3.43 kcal mol-1. |
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| Keywords: | bond dissociation energy density functional calculation nitroalkane energetic compound |
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