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 stat...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.展开更多
文摘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.
