氯代1,3-双对甲苯基咪唑与β-环糊精复合物激发态下稳定常数的研究

摘要

通过实验和理论两方面解释了氯代1,3-双对甲苯基咪唑与β-环糊精在激发态下复合物的过程.从荧光光谱数据可以得出,它们形成的复合物在基态和第一单重激发态稳定常数分别为24 M-1和621 M-1;密度泛函计算证实阳离子在激发后构型发生改变,更加适合β-环糊精的空腔,解释了激发态下稳定常数增大的原因.%The inclusion process between β-cyclodextrin and the imidazoliurn cation was studied both experimentally and theoretically. The UV-Vis and fluorscence spectra show that the binding constants of the complex is 24 M‐1 and 621 M‐1 in the ground state and the first singlet excited state respectively. Furthermore, DFT and TDDFT study proves that conformal changing of imidazolium cation suits the cavity of P-cyclodextrin upon excitation.