关键词: 电荷分布, 从头计算法, 电荷转移复合物, 电荷转移, 量子化学, 稳定性

The study on charge transfer complexes of 1, 3, 5-trinitrobenzene with substituted phenolate anions (substituents CH~3O-, CH~3-, Cl-) was carried out using ab initio calculation at HF/3-21G basis set level (G94W package). The entire charge transfer complex was taken as a hyper-molecule in the calculation. The regularities of the stability, the charge transfer and the geometric configuration of the complexes were investigated. The calculation results show that the donor center O atom in subsituted phenolate anions points to C atom between any two nitro groups in trinitrobenzene along a dip angle during forming the complexes. The stabilities of the complexes regularly decrease according to the order of substituents CH~3O-, CH~3-, Cl- in substituted phenolate anions, it agrees with the experimental results satisfactorily. The calculation results also show that there is an obvious charge transfering in the process of forming the series of complexes, and the stabilities of the complexes are related to the quantities of the charge transfering.

Key words: CHARGE TRANSFER COMPLEX, AB INITIO CALCULATION, CHARGE DISTRIBUTION, QUANTUM CHEMISTRY, CHARGE TRANSFER, STABILITY