Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 389, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molliq.2023.122878
Keywords
Metal; Crown-porphyrin; The natural population analysis; The molecular electrostatic potential maps; The first hyperpolarizability
Ask authors/readers for more resources
This study investigates the regulation of nonlinear optical (NLO) properties of crown ether derivatives by doping alkali metals and introducing transition metals. The results show that the complex with alkali metal doping has a remarkable first hyperpolarizability, while the complex with transition metal introduction exhibits no significant change in NLO response. Moreover, the combination of alkali metal and transition metal results in a significant enhancement of NLO characteristics.
Crown ethers have inspired the rapid growth of research interest in the design and synthesis of functional materials due to their exceptional affinity for metal. In this work, a fascinating crown-porphyrin (Cr-Pr) complexes were studied with doping alkali metal (potassium, K atom) on the crown ether face and introducing transition metal (zinc, Zn atom) on the porphyrin face. The research reveals that the Cr-Pr complex with doped K and Zn atoms results in significant variations in nonlinear optical (NLO) properties. Interestingly, the crown ether ring with the K atom in the K@Cr-Pr complex leads to a remarkable first hyperpolarizability (beta(tot)). On the contrary, when introducing the Zn atom in porphyrins, the Cr-Pr@Zn complex exhibits no significant change in NLO response. Further, the combination of the K and Zn atoms in crown-porphyrin complex (K@Cr-Pr@Zn) can result in significant enhancement of their NLO characteristics, which is much greater than that of the K@Cr-Pr and the Cr-Pr@Zn complexes. The natural population analysis (NPA) and the molecular electrostatic potential maps (ESP) show that the doping of the K atom regulates effectively charge distribution in the complexes. Moreover, the great beta(tot) value can be further illustrated by their low transition energies and an obvious charge transfer (CT) transition in the main excited states. Therefore, the current work achieves that the NLO properties of crown ether derivatives can be regulated by doping alkali metals in the crown ether ring and provides a theoretical guide for developing high-performance NLO devices.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available