TY - JOUR
T1 - Theoretical study of tri-s-triazine and some of its derivatives
AU - Zheng, Wenxu
AU - Wong, Ning Bew
AU - Zhou, Ge
AU - Liang, Xiaoqin
AU - Li, Jinshan
AU - Tian, Anmin
PY - 2004/2
Y1 - 2004/2
N2 - 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, N3, NO2, F, Cl, Br, -C≡N, -CH=CH2 and -C≡CH) 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).
AB - 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, N3, NO2, F, Cl, Br, -C≡N, -CH=CH2 and -C≡CH) 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).
UR - http://www.scopus.com/inward/record.url?scp=1542329019&partnerID=8YFLogxK
U2 - 10.1039/b310375g
DO - 10.1039/b310375g
M3 - 文章
AN - SCOPUS:1542329019
SN - 1144-0546
VL - 28
SP - 275
EP - 283
JO - New Journal of Chemistry
JF - New Journal of Chemistry
IS - 2
ER -