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硝酸丙酯键离解能和热解机理的密度泛函理论研究

DOI: 10.11858/gywlxb.2005.02.016, PP. 189-192

Keywords: 键离解能,热解机理,生成热,密度泛函理论,硝酸丙酯

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Abstract:

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O—NO2键,次弱键为C—O键。同时研究了热解机理,探索性的预测了断裂O—NO2键及C—O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。

References

[1]  Politzer P, Murray J S. Relationships between Dissociation Energies and Electrostatic Potentials of C-NO2 Bonds: Applications to Impact Sensitivities [J]. J Mol Struct 1996, 376: 419-424.
[2]  Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian 98(Rev A. 9), Gaussian, Inc, Pittsburgh P A, 1998.
[3]  Luo Y R. Handbook of Bond Dissociation Energies in Organic Compounds [M]. New York: CRC Press, 2004.
[4]  Gong X D, Xiao H M. Theoretical Study on Pyrolysis of Mononitrate Esters [J]. Acta Physico-Chimica Sinica, 1997, 13(1): 36-41. (in Chinese)
[5]  贡雪东, 肖鹤鸣. 一元硝酸酯热解反应的理论研究[J]. 物理化学学报, 1997, 13(1): 36-41.
[6]  Gong X D, Xiao H M. Ab Initio and Density Functional Methods Studies on the Conformations and Thermodynamic Properties of Propyl Nitrate [J]. J Mol Struct (Theochem), 2000, 498: 181-190.
[7]  Frisch M J, Head-Gordon M, Pople J A. A Direct MP2 Gradient Method [J]. Chem Phys Lett, 1990, 166(3): 275-280.
[8]  Gong X D, Xiao H M, van de Graaf B. Ab initio Studies on Four Nitric Esters [J]. J Mol Struct (Theochem), 1997, 393: 207-212.
[9]  Politzer P, Lane P. Comparison of Functional Calculations of C-NO2, N-NO2 and C-NF2 Dissociation Energies [J]. J Mol Struct (Theochem), 1996, 388: 51-55.
[10]  Seminario J M, Politzer P. Modern Density Functional Theory: A Tool for Chemistry [M]. New York: Elsevier, 1995.

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