The evaluation of bond dissociation energies for NO2 scission in nitro compounds using density functional

• 来源期刊: 中国物理（英文版）
• 关键词: bond dissociation energy B3LYP CBS models nitro compound
• 年，卷（期）: 2006,（2）
• 页码范围: 329-333
• 页数: 5页
• 语种: 英文

摘要

By using the density functional theory (B3LYP) and four highly accurate complete basis set (CBS-Q, CBS-QB3, CBS-Lq, and CBS-4M) ab initio methods, the X(C, N, O)-NO2 bond dissociation energies (BDEs) for ChsNO2, C2H3NO2) C2H5NO2, HONO2, CH3ONO2, C2H5ONO2, NH2NO2 (CH3)2NNO2 are computed. By comparing the computed BDEs and experimental results, it is found that the B3LYP method is unable to predict satisfactorily the results of bond dissociation energy (BDE); however, all four CBS models are generally able to give reliable predication of the X(C, N, O)-NO2 BDEs for these nitro compounds. Moreover, the CBS-4M calculation is the least computationally demanding among the four CBS methods considered. Therefore, we recommend CBS-4M method as a reliable method of computing the BDEs for this nitro compound system.