Theoretical study of tri-s-triazine and some of its derivatives

被引:25
作者
Zheng, WX
Wong, NB [1 ]
Zhou, G
Liang, XQ
Li, JS
Tian, AM
机构
[1] City Univ Hong Kong, Dept Biol & Chem, Kowloon, Hong Kong, Peoples R China
[2] Sichuan Univ, Fac Chem, Chengdu 610064, Peoples R China
[3] China Acad Engn Phys, Mianyang 621900, Peoples R China
关键词
D O I
10.1039/b310375g
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Density functional theory has been used to study the geometries, electronic structures, harmonic vibrational frequencies, and high energy density material properties of tri-s-triazine and ten derivatives (2-R-5,8-dihydrogen-tri-s-triazine with R=NH2, OH, N-3, NO2, F, Cl, Br, -Cequivalent toN, -CH=CH2 and -Cequivalent toCH) at the B3LYP/aug-cc-pVDZ level of theory. The results show that the tri-s-triazine ring maintains a planar and rigid structure in all the compounds and that there exists considerable conjugation over the parent ring, which is advantageous for the stability of these compounds. Substituent effects on the geometry, electronic structure, conjugation and HOMO/LUMO of the parent ring are discussed in detail. Vibrational frequency studies indicate that the parent ring has a characteristic frequency and that all the studied substituents shift it to lower wave numbers. Moreover, our study shows that some of the discussed compounds may be potential candidates for high energy density materials (HEDMs).
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页码:275 / 283
页数:9
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