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Theoretical studies on the formation mechanism and explosive performance of nitro-substituted 1,3,5-triazines

✍ Scribed by Kiyull Yang; Young Hee Park; Soo Gyeong Cho; Hai Whang Lee; Chan Kyung Kim; Hyun-Joo Koo

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
815 KB
Volume
31
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

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 stepwise 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. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010

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