Contemplation on some cyclic N_8 isomers-A DFT treatment  

作　　者：Lemi Türker 

机构地区：[1]Middle East Technical University, Department of Chemistry

出　　处：《Defence Technology（防务技术）》2018年第1期19-27,共9页Defence Technology

摘　　要：Various cyclic N_8 isomers are considered at the levels of B3 LYP/6-311++G(d,p) and B3 LYP/c PVTZ. Some energies and molecular orbital properties are obtained. The structures are found to be stable in the singlet state but mostly unstable in the triplet. The heats of formation values calculated by means of T1 recipe reveals that they are highly endothermic. NICS(0) values have been calculated and aromaticity/antiaromaticity of the rings are discussed. Additionally, theoretical IR,UV-VIS spectra and the calculated impulse values have been obtained.Various cyclic N_8 isomers are considered at the levels of B3 LYP/6-311++G(d,p) and B3 LYP/c PVTZ. Some energies and molecular orbital properties are obtained. The structures are found to be stable in the singlet state but mostly unstable in the triplet. The heats of formation values calculated by means of T1 recipe reveals that they are highly endothermic. NICS(0) values have been calculated and aromaticity/antiaromaticity of the rings are discussed. Additionally, theoretical IR,UV-VIS spectra and the calculated impulse values have been obtained.

关 键 词：Polynitrogen compounds CYCLIC octanitrogen structures NICS Explosives Specific IMPULSE DFT calculations 

分 类 号：TJ[兵器科学与技术]