title: Theoretical studies on the formation mechanism and explosive performance of nitro-substituted 1,3,5-triazines.
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.
authors.affiliation: Department of Chemistry Education and Institute of Natural Science, Gyeongsang National University, Jinju 660-701, Korea. kyang@gnu.ac.kr
authors.forename: Kiyull
authors.initials: K
authors.lastname: Yang
authors.forename: Young Hee
authors.initials: YH
authors.lastname: Park
authors.forename: Soo Gyeong
authors.initials: SG
authors.lastname: Cho
authors.forename: Hai Whang
authors.initials: HW
authors.lastname: Lee
authors.forename: Chan Kyung
authors.initials: CK
authors.lastname: Kim
authors.forename: Hyun-Joo
authors.initials: HJ
authors.lastname: Koo
mesh_terms: D003198:Computer Simulation; D015394:Molecular Structure; D014227:Triazines / Q000138:chemical synthesis / Q000737:chemistry*
chemical_list: D014227:Triazines