Theoretical and quantitative structural relationships of the electrochemical properties of Cis-unsaturated thiocrown ethers and n-type material bulk-heterojunction polymer solar cells as supramolecular complexes [X-UT-Y]@R (R=PCBM, p-EHO-PCBM, and p-EHO-PCBA)

Avat (Arman) Taherpour Chemistry Department, Faculty of Science, Islamic Azad University, P.O. Box 38135-567, Arak, IranCorrespondence[email protected] [email protected]

Farzaneh Biuki Chemistry Department, Faculty of Science, Islamic Azad University, P.O. Box 38135-567, Arak, Iran

Figures & data

Figure 1. Structures of unsaturated thiocrown ethers 1–9 with PCBM (10), p-EHO-PCBM (11), and p-EHO-PCBA (12) for the production of supramolecular complexes [X-UT-Y]@R (13–15).

Table 1. Reduction potentials ^red E _n (n=1–3 in volt) of 10–12 ^a.

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Table 2. Structural coefficients of unsaturated thiocrown ethers [X-UT-Y] 1–9 and the values of the free energies of electron transfer (Δ G _et(n), n=1–3), in kcal mol⁻¹, between unsaturated thiocrown ethers 1–9, with PCBM, p-EHO-PCBM, and p-EHO-PCBA in supramolecular complexes 13–15 Citation18.

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Table 3. Second-order polynomials (Equations (4–12)) that indicate the relationship between index μ_cs and the first to third free energies of electron transfer (Δ G _et) between unsaturated thiocrown ethers 1–9 with 10–12 in structures 13–15.

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Figure 2. Plots of the relationship between the μ_cs index vs. the first to third free energies of electron transfer (Δ G _et(n) (n=1 (a), 2 (b), and 3 (c)), kcal mol⁻¹) between 1–9 with supramolecular PCBM (10), for the production of [X-UT-Y]@PCBM in supramolecular complex 13*.

Figure 2. Plots of the relationship between the μ cs index vs. the first to third free energies of electron transfer (Δ G et(n) (n=1 (a), 2 (b), and 3 (c)), kcal mol−1) between 1–9 with supramolecular PCBM (10), for the production of [X-UT-Y]@PCBM in supramolecular complex 13*.

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Theoretical and quantitative structural relationships of the electrochemical properties of Cis-unsaturated thiocrown ethers and n-type material bulk-heterojunction polymer solar cells as supramolecular complexes [X-UT-Y]@R (R=PCBM, p-EHO-PCBM, and p-EHO-PCBA)

Table 1. Reduction potentials ^red E _n (n=1–3 in volt) of 10–12 ^a.

Table 3. Second-order polynomials (Equations (4–12)) that indicate the relationship between index μ_cs and the first to third free energies of electron transfer (Δ G _et) between unsaturated thiocrown ethers 1–9 with 10–12 in structures 13–15.

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Theoretical and quantitative structural relationships of the electrochemical properties of Cis-unsaturated thiocrown ethers and n-type material bulk-heterojunction polymer solar cells as supramolecular complexes [X-UT-Y]@R (R=PCBM, p-EHO-PCBM, and p-EHO-PCBA)

Figures & data

Table 1. Reduction potentials red E n (n=1–3 in volt) of 10–12 a.

Table 3. Second-order polynomials (Equations (4–12)) that indicate the relationship between index μ cs and the first to third free energies of electron transfer (Δ G et ) between unsaturated thiocrown ethers 1–9 with 10–12 in structures 13–15.

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Table 1. Reduction potentials ^red E _n (n=1–3 in volt) of 10–12 ^a.

Table 3. Second-order polynomials (Equations (4–12)) that indicate the relationship between index μ_cs and the first to third free energies of electron transfer (Δ G _et) between unsaturated thiocrown ethers 1–9 with 10–12 in structures 13–15.