01824nas a2200229   4500008004100000245010500041210006900146260000800215300000900223490000700232520104100239653002001280653002001300653001501320653003001335653001801365100002301383700002601406700001901432700001601451856012701467       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<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>
10achalcogenophene10aDFT calculation10aMorphology10aoptoelectronic properties10asteric effect1 aMasilamani, Ganesh1 aKrishna, Gamidi, Rama1 aDebnath, Sashi1 aBedi, Anjan  uhttp://library.ncl.res.in/content/origin-optoelectronic-contradictions-34-cycloalkylc-chalcogenophenes-computational-study