@article {48811,
	title = {Origin of optoelectronic contradictions in 3,4-cycloalkyl[c]-chalcogenophenes: a computational study},
	journal = {Polymers},
	volume = {15},
	year = {2023},
	month = {NOV},
	pages = {4240},
	type = {Article},
	abstract = {<p>
	The planar morphology of the backbone significantly contributes to the subtle optoelectronic features of pi-conjugated polymers. On the other hand, the atomistic tuning of an otherwise identical pi-backbone could also impact optoelectronic properties systematically. In this manuscript, we compare a series of 3,4-cycloalkylchalcogenophenes by tuning them atomistically using group-16 elements. Additionally, the effect of systematically extending these building blocks in the form of oligomers and polymers is studied. The size of the 3,4-substitution affected the morphology of the oligomers. In addition, the heteroatoms contributed to a further alteration in their geometry and resultant optoelectronic properties. The chalcogenophenes, containing smaller 3,4-cycloalkanes, resulted in lower bandgap oligomers or polymers compared to those with larger 3,4-cycloalkanes. Natural bonding orbital (NBO) calculations were performed to understand the disparity alongside the contour maps of frontier molecular orbitals (FMO).</p>
},
	keywords = {chalcogenophene, DFT calculation, Morphology, optoelectronic properties, steric effect},
	doi = {10.3390/polym15214240},
	author = {Masilamani, Ganesh and Krishna, Gamidi Rama and Debnath, Sashi and Bedi, Anjan}
}
