A decreasing trend of β total values of all the aforementioned compounds is as follows: TPBD3 (3.885 × 10 –27 ) > TPBD6 (3.460 × 10 –27 ) > TPBD2 (1.963 × 10 –27 ) > TPBD5 (1.681 × 10 –27 ) > TPBD4 (1.578 × 10 –27 ) > TPBR1 (0.122 × 10 –27 esu).
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Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction.
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