中国物理B ›› 2006, Vol. 15 ›› Issue (2): 329-333.doi: 10.1088/1009-1963/15/2/017
程新路1, 杨向东1, 邵菊香2, 何碧3
Shao Ju-Xiang (邵菊香)ab, Cheng Xin-Lu (程新路)a, Yang Xiang-Dong (杨向东)a, He Bi (何碧)c
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)--NO$_{2}$ bond dissociation energies (BDEs) for CH$_{3}$NO$_{2}$, C$_{2}$H$_{3}$NO$_{2}$, C$_{2}$H$_{5}$NO$_{2}$, HONO$_{2}$, CH$_{3}$ONO$_{2}$, C$_{2}$H$_{5}$ONO$_{2}$, NH$_{2}$NO$_{2}$ (CH$_{3})_{2}$NNO$_{2}$ 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)--NO$_{2}$ 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.
中图分类号: (Bond strengths, dissociation energies)