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The evaluation of bond dissociation energies for NO2 scission in nitro compounds using density functional and complete basis set methods
Shao Ju-Xiang, Cheng Xin-Lu, Yang Xiang-Dong, He Bi
2006, 15 (2):
329-333.
doi: 10.1088/1009-1963/15/2/017
Abstract
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PDF (205KB)
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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.
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