01825nas a2200229 4500008004100000245010500041210006900146260000800215300000900223490000700232520104100239653002001280653002001300653001501320653003001335653001801365100002301383700002601406700001901432700001601451856012801467 2023 eng d00aOrigin of optoelectronic contradictions in 3,4-cycloalkyl[c]-chalcogenophenes: a computational study0 aOrigin of optoelectronic contradictions in 34cycloalkylcchalcoge cNOV a42400 v153 a

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).

10achalcogenophene10aDFT calculation10aMorphology10aoptoelectronic properties10asteric effect1 aMasilamani, Ganesh1 aKrishna, Gamidi, Rama1 aDebnath, Sashi1 aBedi, Anjan uhttps://library.ncl.res.in/content/origin-optoelectronic-contradictions-34-cycloalkylc-chalcogenophenes-computational-study