The effects of lithium doping on the nonlinear optical properties of new electrodes (lithium-doped corannulene) were investigated in detail. Nine dynamically stable geometries of Lin-C20H10 (n=1, 2) are predicted by B3LYP/6-31G(d,p). Among these nine structures, the largest first static hyperpolarizability (β0) is computed to be 15314 au, which is dramatically larger than the β0 value of 74 au for C20H10, indicating that Li doping plays an important role in elevating the first hyperpolarizability of corannulene.
The perfluoroalkyl substances(PFS) have attracted considerable attention in recent years as a persistent global pollutant to be able to bioaccumulate in higher organisms.In this paper,theoretical analysis on electronic structures,optoelectronic properties and absorption spectra properties of the perflurooctane sulfonate(PFOS) in gas phase have been investigated by using the DFT/TD-DFT method.The geometric structures,electrostatic potentials,energy gaps,ionization potentials,electron affinities,frontier molecular orbital,excitation energies and absorption spectra for the ground state of PFOS were calculated.The result indicates that the ability of accepting electron of neutral PFOS is larger than that of anionic PFOS,while the electron excited by UV irradiation from HOMO to LUMO in the anionic PFOS is easier than that in the neutral PFOS.
运用密度泛函理论方法B3LYP,选取6-31G(d,p)和6-31G(d)两种基组对C6FmH6-m(m=1～6)进行了几何优化,并对优化结构运用B3LYP/6-31G(d,p)方法进行了键能计算,选用B3LYP-GIAO/6-31++G(d,p)方法进行核无关化学位移(Nucleus-Independent Chemical Shifts,NICS)的计算.研究表明,所研究的氟代苯的基态均呈平面几何结构,6-31G(d,p)基组计算的键长、键角的结果与实验值更加吻合,其芳香性都较苯的大,且随取代F数目的增加而增大.用NBO对分子总NICS及各键对NICS的贡献进行了分解,结果显示,氟的pz孤对电子参与六元环π键的形成是使氟代苯分子芳香性变大的主要原因.
