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
Computation of Bond Dissociation Energies for Removal of Nitrogen Dioxide Groups in Certain Aliphatic Nitro Compounds
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
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.
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]. 中国物理快报, 2006, 23(4): 819-821.
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. Chin. Phys. Lett., 2006, 23(4): 819-821.
2006, Vol. 23 
