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

被引：0

作者：

Shao, JX ^{[1
]}

Cheng, XL

Yang, XD

He, B

机构：

[1] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

[2] Yibin Univ, Ctr Lab, Yibin 644007, Peoples R China

[3] China Acad Engn Phys, Inst Chem Mat, Mianyang 621900, Peoples R China

来源：

CHINESE PHYSICS | 2006年 / 15卷 / 02期

关键词：

bond dissociation energy; B3LYP; CBS models; nitro compound;

D O I：

暂无

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

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 CH3NO2, C2H3NO2, C2H5NO2, HONO2, CH3ONO2, C2H5ONO2, NH2NO2 (CH3)(2)NNO2 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.

引用

页码：329 / 333

页数：5

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