Aminonitrocyclopropanes as Possible High-Energy Materials. Quantum Chemical Calculations

被引：6

作者：

Halstead, Joshua M. ^{[1
]}

Whittaker, Jessica N. ^{[1
]}

Ball, David W. ^{[1
]}

机构：

[1] Cleveland State Univ, Dept Chem, Cleveland, OH 44115 USA

来源：

PROPELLANTS EXPLOSIVES PYROTECHNICS | 2012年 / 37卷 / 04期

关键词：

Aminonitrocyclopropanes; High energy materials; B3LYP Calculations; THERMOCHEMISTRY; DENSITY;

D O I：

10.1002/prep.201100102

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The structures, vibrational spectra, and thermodynamic properties of three cyclopropane derivatives with amino and nitro substitutions were evaluated using standard density functional calculations. Calculations of thermodynamic properties show that the energy content per unit mass of these compounds is higher than current high energy materials. The actual density of these substances may be higher than that calculated because of expected intermolecular interactions between adjacent NH2 and NO2 groups.

引用

页码：498 / 501

页数：4

共 15 条

[1]

[Anonymous], 2007, CHEM EXPLOSIVES

[2] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[3]

Dennington R., 2007, Gaussview

[4]

Frisch MJ., 2004, GAUSSIAN 03 VERSION, DOI DOI 10.1093/NAR/GKY1033

[5] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].

HEHRE, WJ ;

DITCHFIELD, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+

[6] Theoretical Study on Thermodynamic and Detonation Properties of Polynitrocubanes [J].

Ju, Xue-Hai ;

Wang, Zun-Yao .

PROPELLANTS EXPLOSIVES PYROTECHNICS, 2009, 34 (02) :106-109

[7] Synthesis and reactions of 1,1-diamino-2,2-dinitroethylene [J].

Latypov, NV ;

Bergman, J ;

Langlet, A ;

Wellmar, U ;

Bemm, U .

TETRAHEDRON, 1998, 54 (38) :11525-11536

[8] Highly nitrated cyclopropanes as new high energy materials: DFT calculations on the properties of C3H6-n(NO2)n (n=3-6) [J].

Lawong, Aloysus K. ;

Ball, David W. .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 916 (1-3) :33-36

[9] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].

LEE, CT ;

YANG, WT ;

PARR, RG .

PHYSICAL REVIEW B, 1988, 37 (02) :785-789

[10] New potential high energy materials: High-level calculations on the properties of aminonitromethanes [J].

Mathews, Kelly Y. ;

Ball, David W. .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2008, 868 (1-3) :78-81

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