氢键对硝基三唑引发键强度的影响

辛振东; 李巧玲; 贾秀梅

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氢键对硝基三唑引发键强度的影响

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- 氢键对硝基三唑引发键强度的影响
- 氢键对硝基三唑引发键强度的影响
- Issue 3, (2013)
- 作者机构：
  
  1. 中北大学化工与环境学院
  2. 中北大学材料科学与工程学院
  3. 中北大学理学院
  4. 中北大学信息与通信工程学院
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Published：2013
- 稿件说明：
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辛振东, 李巧玲, 贾秀梅. 氢键对硝基三唑引发键强度的影响[J]. 2013, (3).
DOI：

辛振东, 李巧玲, 贾秀梅. 氢键对硝基三唑引发键强度的影响[J]. 2013, (3). DOI：

摘要

采用B3LYP与MP2(full)方法在6-311++G**

6-311++G(2df

2p)和aug-cc-pVTZ基组水平上

研究了HF与14种硝基三唑及其甲基衍生物形成分子间氢键相互作用后C-NO2引发键离解能的变化.结果表明

形成复合物后

C-NO2键强度增强

硝基负电荷增多.ΔBDE值与分子间氢键相互作用能成良好的线性关系.电子密度转移到C-NO2键

使C-NO2键强度增强

可能导致炸药感度的降低.

Abstract

The changes of bond dissociation energy(BDE) in the C-N O2 bond upon the formation of the intermolecular hydrogen-bonding intera ction between HF and the nitro group of 14 kinds of nitrotriazoles and methyl de rivatives were investigated using the B3LYP and MP2(full) methods on the 6-311+ +G**

6-311++G(2df

2p) and aug-cc-pVTZ basis sets.The result shows that the strength of the C-NO2 bond is enhanced and the negative charge of ni tro group is increased upon complex formation.The increment of the C-NO2 bond dissociation energies(ΔBDE) correlates well with the intermolecular H-bonding interaction energies.Electron density shifts toward the C-NO2 bond upon complex

leading to the stronger C-NO2 bond and the we aker explosive sensitivity.

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