کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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443406 | 692718 | 2013 | 6 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Theoretical studies on the photoisomerization-switchable second-order nonlinear optical responses of DTE-linked polyoxometalate derivatives Theoretical studies on the photoisomerization-switchable second-order nonlinear optical responses of DTE-linked polyoxometalate derivatives](/preview/png/443406.png)
The switchable second-order nonlinear optical (NLO) responses of the photoisomerized chromophore dithienylperfluorocyclopentene (DTE) derivatives, organic–inorganic systems of Lindqvist-type [Mo6O19]2−, have been investigated by tuning open-ring and the closed-ring form. In the present paper, we performed density functional theory (DFT) combined with finite field (FF) methods to calculate the second-order NLO coefficients for these organic-inorganic compounds. The calculations with three functionals (B3LYP/CAM-B3LYP/LC-BLYP) confirm the switching behavior on NLO properties by the photoisomerization reaction. The βtot value of system 2c (closed-ring form) is 10 times larger than that of its open-ring form (system 2o). And the other two pairs of systems also show good tuning properties. The ampliative ratio on second-order NLO coefficients between systems 2o and 2c (β2c/β2o) is 13 times as large as that of DTE (βDTEc/βDTEo). It suggests that introduction of [Mo6O19]2− and organic groups to the DTE monomer effectively improve the conversion ratio of second-order NLO coefficients between the open-ring and closed-ring forms.
The switchable second-order nonlinear optical (NLO) responses of series DTE-linked polyoxometalate derivatives have been studied by density functional theory (DFT) method.Figure optionsDownload high-quality image (168 K)Download as PowerPoint slideHighlights
► We study switchable second-order nonlinear optical properties of POM derivatives.
► The largest difference because of organic substituted is 63.3 times.
► The open-closed ring conversion of DTE exhibit effective switch for second-order NLO.
► The closed-ring systems possess high static first hyperpolarizability.
► Performed TDDFT to elucidate the origin of second-order NLO properties.
Journal: Journal of Molecular Graphics and Modelling - Volume 40, March 2013, Pages 110–115