Theoretical Study of the N-NO_2 Bond Dissociation Energies for Energetic Materials with Density Func

• 作 者: 李小红 汤正新 Abraham F.Jalbout 张现周 程新路
• 机 构: College of Science Henan University of Science and Technology,College of Science,Henan University of
• 出 处: 结构化学
• 发表日期: 2008年06期
• 关键词: substituent dissociation deviation absolute constants energetic noted alkyl calc

The N–NO2 bond dissociation energies (BDEs) for 7 energetic materials were computed by means of accurate density functional theory (B3LYP, B3PW91 and B3P86) with 6-31G** and 6-311G** basis sets. By comparing the computed energies and experimental results, we find that the B3P86/6-311G** method can give good results of BDE, which has the mean absolute deviation of 1.30 kcal/mol. In addition, substituent effects were also taken into account. It is noted that the Hammett constants of substituent groups are related to the BDEs of the N–NO2 bond and the bond dissociation energies of the energetic materials studied decrease when increasing the number of NO2 group.

The N-NO2 bond dissociation energies (BDEs) for 7 energetic materials were computed by means of accurate density functional theory (B3LYP, B3PW91 and B3P86) with 6-31G ** and 6-311G ** basis sets. By comparing the computed energies and experimental results, we find that the B3P86 / 6-311G ** method can give good results of BDE, which has the mean absolute deviation of 1.30 kcal / mol. In addition, substituent effects were also taken into account. It is noted that the Hammett constants of substituent groups are related to the BDEs of the N-NO2 bond and the bond dissociation energies of the energetic materials studied decrease when increasing the number of NO2 group.