@article {49429,
	title = {Rational monomer design for the synthesis of conjugated polymers by direct heteroarylation polymerization},
	journal = {ACS Polymers Au},
	volume = {4},
	year = {2024},
	month = {JUL},
	pages = {449{\textendash}459},
	type = {Article},
	abstract = {<p>
	<span style="color: rgb(21, 21, 21); font-family: Roboto, arial, sans-serif; font-size: 16px;">This study focuses on the design concepts that contribute to the C{\textendash}H activation in bithiophene-flanked monomers incorporating naphthalene diimide (NDI), perylene diimide (PDI), and fluorene (FLU) and their polymerization by direct heteroarylation. Density functional theory (DFT) calculations reveal distinct energy requirements for C{\textendash}H bond abstraction, which is dictated by the electron-withdrawing strength of the central aromatic core flanked by bithiophene. These provide insights into the reactivity of each monomer for C{\textendash}H bond activation. Proton NMR spectroscopic experimental results confirm the favorable energetic profiles predicted by DFT, with NDI- and PDI-flanked monomers exhibiting lower energy requirements than fluorene-flanked monomers. Successful polymer synthesis is demonstrated for NDI and PDI, while the fluorene-flanked monomer shows challenges due to its higher energy demands.</span></p>
},
	doi = {https://doi.org/10.1021/acspolymersau.4c00050},
	author = {Kakde, Navnath R. and Sharma, Himanshu and Dalvi, Nitin V. and Vanka, Kumar and Asha, S. K}
}
