CAJ | 학술논문

利用密度泛函方法(DFT)和单激发组态相互作用(CIS)方法,在6-31G(d,p)基组水平下优化了咔唑分子和14种双咔唑结构异构体的基态和激发态结构,在此基础上,用含时密度泛函(TD-DFT)方法在相同基组水平下计算了模型分子的吸收和发射波长及电荷跃迁性质.讨论了双咔唑构型的变化带来的性质上的变化,与实验值相比得到了精确的计算结果.通过双咔唑的前线轨道能量值、电离能和亲和势及重组能的变化,全面研究了不同构型的应用,为实验上的设计和合成提供了思路.
이용밀도범함방법(DFT)화단격발조태상호작용(CIS)방법,재6-31G(d,p)기조수평하우화료잡서분자화14충쌍잡서결구이구체적기태화격발태결구,재차기출상,용함시밀도범함(TD-DFT)방법재상동기조수평하계산료모형분자적흡수화발사파장급전하약천성질.토론료쌍잡서구형적변화대래적성질상적변화,여실험치상비득도료정학적계산결과.통과쌍잡서적전선궤도능량치、전리능화친화세급중조능적변화,전면연구료불동구형적응용,위실험상적설계화합성제공료사로.
Density functional theory(DFY) and configuration interaction with single excitations(CIS) method were used to optimize the ground state and excited state structures of carbazole and 14 bicarbazole isomers on the 6-31G(d,p) basis set level, respectively. On the base of the geometry structures, the absorption and emission wavelengths and charge transfer characters were calculated with the time-dependent DFT(TD-DFT)method on the same basis set level. In this paper, we discussed the relationship between different molecular structures and properties, detailedly, the calculated data are in agreement with the reported corresponding experimental results. On the base of the varied frontier molecular orbital energies, ionization potentials(IP),electron affinities(EA) and reorganization energies( λ ) for bicabazoles, the dissimilar applications are studied all round. The studies can provide some help in designing and synthesizing more and greater molecular materials.