A potential nonlinear optical material for crown-porphyrin complexes: Alkali metal doping and transition metal introducing

Theoretical study on porphyrin arch-tapes of carbonyl-inserted seven-membered rings with high nonlinear optical properties

“…The molecular structures of seven porphyrin-based complexes were fully optimized using the Lee–Yang–Parr correlation functional (B3LYP), 28–30 and this functional has been used in the calculation of similar systems. 9,10,12,31 The Stuttgart/Dresden double- ζ (SDD) basis set was employed for metal cations (Ni 2+ and Zn 2+ ), while the full-electronic basis set 6-31G(d) was used for other elements. In the optimization process, symmetry restrictions ( 3 and 5-anti for C 2 symmetry and 1 , 2 , 4 6-anti and 7-anti for C 1 symmetry) have been considered.…”

“…Gao et al have designed and investigated a series of crown-porphyrin complexes (K@Cr-Pr, CrPr@Zn, and K@Cr-Pr@Zn) with the aid of alkali and transition metals by DFT calculations. 12 The K and Zn atoms in the crown-porphyrin structure adopted an effective charge distribution, which led to a remarkable first hyperpolarizability.…”