氢键对硝基三唑引发键强度的影响

Effect of Hydrogen Bond on Trigger Bond Strength of Nitrotriazole

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.

The changes of bond dissociation energy （BDE） in the C--NOz bond upon the formation of the intermolecular hydrogen-bonding interaction between HF and the nitro group of 14 kinds of nitrotriazoles and methyl derivatives were investigated using the B3LYP and MP2（full） methods on the 6-311- ,6-311q-q-G（2df,2p） and aug-cc-pVTZ basis sets. The result shows that the strength of the C--NOz bond is enhanced and the negative charge of nitro group is increased upon complex formation. The increment of the C--NO2 bond dissociation energies （ABDE） correlates well with the intermolecular H-bonding interaction energies. Electron complex, leadin to the stronger C--NO. bond and the density shifts toward the C--NO2 bond upon weaker explosive sensitivity.