Exploration of the remarkable Second-Order nonlinear optical response of new POM-Cyclometalated platinum complexes

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-01-24 DOI:10.1016/j.comptc.2025.115081

Ahmed Al-Yasari , Hasan F Alesary , Stephen Barton

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Abstract

New inorganic-organometallic hybrid hexamolybdate-cyclometalated platinum materials were computationally designed and investigated, via both density functional theory (DFT) and time-dependent density functional theory (TD-DFT), as second-order nonlinear chromophores. The geometric and electronic structures, linear optical, and second-order nonlinear actives of the systems under study were also evaluated. After connection of cyclometalated platinum complexes to a Lindqvist-type organoimido-hexamolybdate, the resultant chromophores were found to display remarkable second-order nonlinear responses, notably with calculated static first hyperpolarizability, β_0,zzz, responses of up to 224 × 10⁻³⁰ esu for anion 1, that is, to date, the most remarkable in terms of performance among POM-based chromophores, with a good trade-off between transparency and nonlinearity being retained compared to similar organic systems.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.