Redox and photoisomerisation switching the second-order nonlinear optical properties of a tetrathiafulvalene derivative across ten stable states: a DFT study |
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| Authors: | Chun-Guang Liu |
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| Institution: | 1. College of Chemical Engineering, Northeast Dianli University, Jilin City, China;2. Faculty of Chemistry, Institute of Functional Material Chemistry, Northeast Normal University, Changchun, China |
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| Abstract: | A molecular switch having large contrast on the second-order nonlinear optical (NLO) properties has been studied based on tetrathiafulvalene (TTF)-π-polynitrofluorene (PTF) molecule. It can afford to switch second-order NLO response across 10 stable states by an effective combination of its photoisomerisation and redox properties. According to density functional theory (DFT) finite field calculations (BHandHLYP/CAM-B3LYP/LC-BLYP/6-31g(d)), the redox-active TTF, TCNQ (7,7′,8,8′-tetracyano-p-quinodimethane) units, and a photoisomerised chromophore (thiophene derivative of perfluorocyclopentene) act as the tuning centre to switch second-order NLO responses. Meanwhile, time-dependent DFT method has been employed to calculate excited-state nature for getting more insights of the second-order NLO responses. |
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| Keywords: | tetrathiafulvalene perfluorocyclopentene nonlinear optical properties density functional theory finite field method |
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