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Chinese Physics, 2006, Vol. 15(2): 329-333    DOI: 10.1088/1009-1963/15/2/017

The evaluation of bond dissociation energies for NO2 scission in nitro compounds using density functional and complete basis set methods

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
a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b Center of Laboratory, Yibin University, Yibin 644007, China; c Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China
Abstract  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.
Keywords:  bond dissociation energy      B3LYP      CBS models      nitro compound  
Received:  04 June 2005      Revised:  14 July 2005      Accepted manuscript online: 
PACS:  33.15.Fm (Bond strengths, dissociation energies)  
  31.15.A- (Ab initio calculations)  
  33.15.Dj (Interatomic distances and angles)  
Fund: Project supported by the National Natural Science Foundation of China and China Academy of Engineering Physics (Grant Nos 10376021, 10274055).

Cite this article: 

Shao Ju-Xiang (邵菊香), Cheng Xin-Lu (程新路), Yang Xiang-Dong (杨向东), He Bi (何碧) The evaluation of bond dissociation energies for NO2 scission in nitro compounds using density functional and complete basis set methods 2006 Chinese Physics 15 329

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