Theoretical Studies on the Formation Mechanism and Explosive Performance of Nitro-Substituted 1,3,5-Triazines

被引:14
|
作者
Yang, Kiyull [1 ,2 ]
Park, Young Hee [1 ,2 ]
Cho, So Gyeong [3 ]
Lee, Hai Whang [4 ,5 ]
Kim, Chan Kyung [4 ,5 ]
Koo, Hyun-Joo [6 ,7 ]
机构
[1] Gyeongsang Natl Univ, Dept Chem Educ, Jinju 660701, South Korea
[2] Gyeongsang Natl Univ, Inst Nat Sci, Jinju 660701, South Korea
[3] Agcy Def Dev, Taejon 305600, South Korea
[4] Inha Univ, Dept Chem, Inchon 402751, South Korea
[5] Inha Univ, High Energy Mat Res Ctr, Inchon 402751, South Korea
[6] Kyung Hee Univ, Dept Chem, Seoul 130701, South Korea
[7] Kyung Hee Univ, Res Inst Basic Sci, Seoul 130701, South Korea
关键词
high-energy density material; explosive performance; density functional theory; potential energy surface; one-step termolecular reaction; DIELS-ALDER REACTION; AB-INITIO; STEPWISE MECHANISMS; PREDICTION; DENSITY; MOLECULES; TRANSFORMATION; 1,3-BUTADIENE; BUTADIENE; ETHYLENE;
D O I
10.1002/jcc.21542
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
To develop new highly energetic materials, we have considered the design of molecules with high nitrogen content. Possible candidates include 1,3,5-triazine derivatives. In this work, we studied potential synthetic routes for melamine using the MP2/6-31+G(d,p)//B3LYP/6-31G(d) level of theory. The mechanisms studied here are step-wise mechanism beginning with the dimerization of cyanamide and one-step termolecular mechanism. The same type of mechanism is also applied to nitro-substituted 1,3,5-triazines. Values for the heat of formation in the solid phase were predicted from density functional theory calculations. Densities were estimated from a regression equation obtained by molecular surface electrostatic potentials. The Cheetah program was used to study the explosive performance of these compounds. In this study, we found that the explosive properties of 2-amino-4, 6-dinitro-1, 3,5-triazine (ADNTA), and 2,4,6-trinitro-1,3,5-triazine (TNTA) are similar to those of RDX and HMX, respectively. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 31: 2483-2492, 2010
引用
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页码:2483 / 2492
页数:10
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