Calculations of the bond dissociation energies for NO2 scission in some nitro compounds

被引：19
|
作者：
Shao, JX
Cheng, XL [1 ]
Yang, XD
机构：
[1] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
[2] Yibin Univ, Ctr Lab, Yibin 644007, Peoples R China
来源：
STRUCTURAL CHEMISTRY | 2005年 / 16卷 / 05期
基金：
高等学校博士学科点专项科研基金; 中国国家自然科学基金;
关键词：
bond dissociation energy; DFT; CCSD method; CBS-Q model; nitro compounds;
D O I：
10.1007/s11224-005-4334-3
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The X(C,N,O)-NO2 bond dissociation energy (BDE) for CH3NO2, C2H3NO2, C2H5NO2, HONO2, CH3ONO2, C2H5ONO2, NH2NO2, (CH3)(2)NNO2 are computed using the DFT (B3LYP, B3PW91), the single and double-coupled cluster excited (CCSD), and the complete basis set (CBS-Q) methods, with the 6-311G** and cc-pVDZ basis sets. By comparing the computed energies and experimental results, we find that the DFT method can not give good results of BDE, but, the BDEs generated by the CCSD/cc-pVDZ, CBS-Q are in good agreement with experimental values.
引用
收藏
页码：457 / 460
页数：4
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