Density Functional Studies on the Bond Dissociation Energy and Pyrolysis Mechanism of Propyl Nitrate
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摘要: 采用B3LYP方法、在6-31G*基组水平上，优化了硝酸丙酯单体的平衡几何构型，计算了分子中各键的离解能。结果表明该分子中最弱的键为ONO2键，次弱键为CO键。同时研究了热解机理，探索性的预测了断裂ONO2键及CO键后的产物，并采用从头算法、半经验方法和密度泛函理论分别计算了硝酸丙酯的生成热，由半经验方法中的PM3得到的数值和实验结果符合较好。Abstract: The geometry of propyl nitrate was fully optimized using the B3LYP method of density functional theory (DFT) and the standard 6-31G* basis set. The bond dissociation energy of propyl nitrate was calculated. Calculations show that the weakest bond is ONO2 and the less weak bond is CO. The pyrolysis mechanism of propyl nitrate was also discussed, and the products after the cleavage of ONO2 as well as CO had been predicted. In addition, the heat of formation was calculated by ab initio, semi-empirical, and density functional methods, and the result of PM3 is in agreement with the experimental data.
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Key words:
- bond dissociation energy /
- pyrolysis mechanism /
- heat of formation /
- DFT method /
- propyl nitrate
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