Building polynitrogen clusters with metal–metal multiple bonds

AIEgens for dual second harmonic generation and fluorescence “turn-on” imaging of membrane and photodynamic therapy in cancer cells

“…The β HRS values of each molecule in water were also calculated by the Coupled-Perturbed Hartree–Fock (CPHF) based on the B3LYP/6-311G(d,p) basis set with an outfield frequency of 810 nm, as demonstrated in the previous reports. 56,57 In the calculation, the β HRS values of EAPVs were extracted following the analysis through Multiwfn, as summarized in Table 1, which were consistent with the results deduced from the HRS experiment. 58 The relatively high hyperpolarizabilities of EAPVs indicate their potential application in SHG imaging.…”

Modification of the Second Harmonic Generation and Fluorescence Efficiency of D289 Dye Based on a Donor–Acceptor Structure

“…The values of β CT for the three molecules were also calculated using Gaussian 09 with the B3LYP/6-311G­(d,p) basis set and the generally applied program multiwfn, as described in previous work. − The calculations were performed in water with an outfield frequency of 810 nm (the wavelength was chosen for comparison with the experiments). The β CT values for D289, TPAP, and TPAPM molecules were 2013, 1976, and 3179 (10 –30 esu –1 cm 5 ), respectively (as shown in Table ).…”