【摘要】 用量子化学的密度泛函理论方法,在B3LYP/6 31G水平上,对N,N′ 二苯基 N,N′ 二(1 萘基) 1,5 萘二胺(NPN)进行了理论计算.结果发现:NPN有两个平衡构型(trans NPN,cis NPN),trans NPN比cis NPN稳定,谐振动频率分析表明它们都是稳定构型.在PM3/CIS水平上计算了它们的电子光谱,得到了由基态到各激发态的垂直跃迁能和相应的振子强度,计算结果与实验符合得很好.更多还原

【Abstract】 The calculation results by density functional theory(DFT) are reported for 1,5-bisnaphthalene diamine at B3LYP/6-31G level. The results show that there are two equilibrium geometries(trans-NPN, cis-NPN) and trans-NPN is more stable than cis-NPN. The harmonic vibrational frequencies show that both of them are stable geometries. At PM3/CIS level, their electronic spectra are calculated. The vertical excitation energies and corresponding oscillator strengths from the ground states to the excited states are obtained. These results are in good agreement with the experimental observations.更多还原