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Updated: Sep 4, 2025
ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
Published on: August 19, 2021
A DFT study of the second-order nonlinear optical properties of Ru(II) polypyridine complexes
Yu Chen1, Yuan Zhang1, Yang Shen1
1Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, China. yuanyuan-zhao@outlook.com.
Abstract:
It is important to search for efficient nonlinear optical (NLO) materials due to their potential applications in electro-optic devices. Theoretical investigations into the second-order NLO responses of ten novel Ru(II) polypyridyl complexes based on [Ru(phen)2(bipy)]2+ and [Ru(bphen)2(bipy)]2+ have been performed using density functional theory. The effects on the second-order NLO response of introducing a substituent to the bipy group and of varying the ligand from phen to bphen are studied. The introduction of an electron-withdrawing/donating group improves the static first hyperpolarizability (βtot) for [Ru(phen)2(bipy)]2+ derivatives, where the introduction of a strong electron-donating group, vinyl dimethylamine, increases the βtot value from 10 a.u. for an unsubstituted complex to 16 425 a.u. However, substituting the phen ligand for a bphen group has only a slight effect on the βtot values. Research into the electronic structures, UV-vis absorption spectra, and charge transfer properties was also carried out to further understand the second-order NLO properties of the ten complexes. The frontier orbital energy gap, electron density distribution, and charge-transfer direction and quantity are crucial elements impacting the second-order NLO responses of the complexes. Varying the electronic properties is considered to be an effective method for tuning the second-order NLO responses of materials. We hope our work will provide some helpful information for designing and synthesizing cost-effective and high-performance NLO materials.
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