研究目的
The synthesis on a gram-scale and full characterization of naphtho[1,2-b]thiophene and benzo[1,2-b:6,5-b']dithiophene 4-carboxylate esters with 2-octyldodecyl side chains, and their derivatives for π-conjugated polymers insertion.
研究成果
The synthesis of naphtho[1,2-b]thiophene and benzo[1,2-b:6,5-b']dithiophene derivatives on a gram-scale was achieved with high yields and improved green chemistry metrics, making them promising candidates for scalable synthesis of conjugated polymers for organic photovoltaic applications.
研究不足
The purification process was complicated by the formation of by-products with close chromatographic retention factors to the main product.
1：Experimental Design and Method Selection:
The synthesis involves a cascade sequence of direct arylation and cross aldol condensation reactions.
2：Sample Selection and Data Sources:
Commercially available reagents were used.
3：List of Experimental Equipment and Materials:
Pd(OAc)2, PPh3, K2CO3, DMF, 2-octyldodecyl bromide, Bu4NI, NBS, Br2, CHCl3, AcOH, LDA, Bu3SnCl, anhyd THF.
4：Experimental Procedures and Operational Workflow:
The synthesis was carried out in a one-pot reaction followed by purification through flash chromatography.
5：Data Analysis Methods:
Characterization was done using 1H and 13C NMR, mass spectrometry, UV-Vis spectroscopy.
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Pd(OAc)2
Catalyst for direct arylation reaction
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PPh3
Ligand for the catalytic system
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K2CO3
Base in the reaction
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DMF
Solvent for the reaction
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2-octyldodecyl bromide
Alkylating agent
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Bu4NI
Catalyst for alkylation
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NBS
Brominating agent
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Br2
Brominating agent
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CHCl3
Solvent for bromination
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AcOH
Solvent for bromination
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LDA
Lithiating agent
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Bu3SnCl
Stannylating agent
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anhyd THF
Solvent for stannylation
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