全部 标题 作者
关键词 摘要

OALib Journal期刊
ISSN: 2333-9721
费用:99美元

查看量下载量

相关文章

更多...
含能材料  2005 

多硝基金刚烷红外光谱和热力学性质的理论研究

Keywords: 物理化学,多硝基金刚烷,密度泛函理论,IR谱,热力学性质

Full-Text   Cite this paper   Add to My Lib

Abstract:

用量子化学中密度泛函理论(DFT)方法,在B3LYP/6-31G*水平下,对多硝基金刚烷系列化合物进行全优化几何构型计算,通过振动分析,求得它们的红外光谱并作归属。基于统计热力学原理,求得它们的热力学性质,探讨了热力学性质与温度和取代硝基数之间的关系。

References

[1]  王飞 许晓娟 肖鹤鸣 张骥.多硝基金刚烷生成热和稳定性的理论研究[J].化学学报,:.
[2]  肖鹤鸣 陈兆旭.四唑化学的现代理论[M].北京:科学出版社,2000..
[3]  ZHANG J,XIAO H M. Computational studies on the infrared vibrational spectra,thermodynamic properties, detonation properties,and pyrolysis mechanism of octanitrocubane[ J]. J. Chem. Phys. ,2002,116(24): 10674 -83.
[4]  Frisch M J,Trucks G W, Schlegel H B. Gaussin98 Revision A. 7.Gaussian,Inc. Pittsburgh. PA. 1998.
[5]  Scott A P, Radom L. Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Moiler-Plesset, quadratic configuration interaction,density functional theory and semiempirical scale factors[ J]. J. Phys.Chem. , 1996,100: 16502 - 16513.
[6]  Arshibald T G, Baum K. Synthesis of polynitroadamantanes. Oxidations of oximinoadamantanes [ J ]. J. Org. Chem. , 1988,53 ( 20 ):4645.
[7]  Hill T L. Introduction to Statistic Thermodynamics[ M]. New York.1960.
[8]  Smith G W, Williams H D. Some reactions of adamantane and adamantane derivatives [J]. J. Org. Chem. ,1961,26: 2207.
[9]  Smith G W, Williams H D. Nitroadamantanes[ P]. USP 3053907,1962.
[10]  George A O, Henry C H L. Electrophilic reaction at single bonds. Nitration and nitrolysis of alkanes and cycloalkanes with nitronium salts [J]. J. Am. Chem. Soc. ,1971,93(5): 1259.
[11]  Sollott G P, Gilbert E E. A facile route to 1,3,5,7-tetraaminoadamantane. Synthesis of 1,3,5, 7-tetranitroadamantane [ J ]. J. Org.Chem. ,1980(45): 5405.
[12]  Paritosh R D, Mark F. Synthesis of 2,2,4,4-tetranitroadamantane [J]. J. Org. Chem. ,1990,55: 4459.
[13]  Paritosh R D,Little F N J. Composition 2,2,4,4,6,6-hexanitroadamantane[ P]. USP 5202508,1993.
[14]  Paritosh R D. Synthesis of 1,2,2-trinitroadamantane [ J ]. J. Org.Chem. , 1995,60: 1895.
[15]  Vishnevskii E N,Kuzmin V S,Golod E L. Nitration of adamantine by nitrogen dioxide[J]. Zh. Org. Khim. ,1996,32(7): 1030 -590.
[16]  Axenrd T, Liang B. Complete 1H and 13C NMR spectral assignment of some polynitropolycyclic cage molecules by 2 D N M R spectroscopy [ J ].Magnetic Resonance in Chemistry, 1991,29: 9 -17.
[17]  Skare D, Suceska M. Polynitroadamantanes: New caged high-energy molecules[J]. Kem. Ind. , 1995,44 (12): 511 - 18 ( serbo-croa-tian ).
[18]  CHEN Z X,XIAO J M, XIAO H M. Studies on heats of formation for tetrazole derivatives with density functional theory B3 LYP method [ J ].J. Phys. Chem. ,1999,103(40):8062.
[19]  ZHANG J,XIAO H M,GONG X D. Theoretical studies on heats of formation for polynitrocubanes using density functional theory B3LYP method and semiempirical MO methods[J]. J. Phys. Org. Chem. ,2001,14: 583 -588.

Full-Text

Contact Us

service@oalib.com

QQ:3279437679

WhatsApp +8615387084133