<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Masilamani, Ganesh</style></author><author><style face="normal" font="default" size="100%">Krishna, Gamidi Rama</style></author><author><style face="normal" font="default" size="100%">Debnath, Sashi</style></author><author><style face="normal" font="default" size="100%">Bedi, Anjan</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Origin of optoelectronic contradictions in 3,4-cycloalkyl[c]-chalcogenophenes: a computational study</style></title><secondary-title><style face="normal" font="default" size="100%">Polymers</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">chalcogenophene</style></keyword><keyword><style  face="normal" font="default" size="100%">DFT calculation</style></keyword><keyword><style  face="normal" font="default" size="100%">Morphology</style></keyword><keyword><style  face="normal" font="default" size="100%">optoelectronic properties</style></keyword><keyword><style  face="normal" font="default" size="100%">steric effect</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2023</style></year><pub-dates><date><style  face="normal" font="default" size="100%">NOV</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">15</style></volume><pages><style face="normal" font="default" size="100%">4240</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	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).&lt;/p&gt;
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	Foreign&lt;/p&gt;
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