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Keywords = chalcogenophene

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13 pages, 8449 KiB  
Article
Origin of Optoelectronic Contradictions in 3,4-Cycloalkyl[c]-chalcogenophenes: A Computational Study
by Ganesh Masilamani, Gamidi Rama Krishna, Sashi Debnath and Anjan Bedi
Polymers 2023, 15(21), 4240; https://doi.org/10.3390/polym15214240 - 27 Oct 2023
Cited by 3 | Viewed by 1553
Abstract
The planar morphology of the backbone significantly contributes to the subtle optoelectronic features of π-conjugated polymers. On the other hand, the atomistic tuning of an otherwise identical π-backbone could also impact optoelectronic properties systematically. In this manuscript, we compare a series of 3,4-cycloalkylchalcogenophenes [...] Read more.
The planar morphology of the backbone significantly contributes to the subtle optoelectronic features of π-conjugated polymers. On the other hand, the atomistic tuning of an otherwise identical π-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). Full article
(This article belongs to the Special Issue Computational and Experimental Approaches in Polymeric Materials)
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14 pages, 10738 KiB  
Article
Effect of Chalcogenophenes on Chiroptical Activity of Twisted Tetracenes: Computational Analysis, Synthesis and Crystal Structure Thereof
by Gayathri Jothish Kumar, Benny Bogoslavsky, Sashi Debnath and Anjan Bedi
Molecules 2023, 28(13), 5074; https://doi.org/10.3390/molecules28135074 - 28 Jun 2023
Cited by 3 | Viewed by 2034
Abstract
The synthesis of multiply substituted acenes is still a relevant research problem, considering their applications and future potential. Here we present an elegant synthetic protocol to afford tetra-peri-substituted naphthalene and tetracene from their tetrahalo derivatives by a Pd(0)-catalyzed C-C cross-coupling method in a [...] Read more.
The synthesis of multiply substituted acenes is still a relevant research problem, considering their applications and future potential. Here we present an elegant synthetic protocol to afford tetra-peri-substituted naphthalene and tetracene from their tetrahalo derivatives by a Pd(0)-catalyzed C-C cross-coupling method in a single step. The newly synthesized tetracenes were characterized by NMR, HRMS, UV-vis spectrophotometry, and single-crystal X-ray diffraction (SCXRD). In addition, the first systematic computational study of the effect of chalcogenophenyl substitutions on the chiroptical properties of twistacenes was reported here. The gas phase computational studies using density functional theory (DFT) on a series of chalcogenophene-substituted tetracenes revealed that their chiroptical activity could be systematically increased via the atomistic tuning of peripheral substituents. Full article
(This article belongs to the Section Organic Chemistry)
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5 pages, 940 KiB  
Short Note
4′-(5-N-Propylthiophen-2-yl)-2,2′:6′,2″-terpyridine
by Jérôme Husson and Laurent Guyard
Molbank 2021, 2021(1), M1183; https://doi.org/10.3390/M1183 - 21 Jan 2021
Cited by 1 | Viewed by 2619
Abstract
A new thiophene-substituted terpyridine derivative has been prepared through the reaction between 5-n-propylthiophene-2-carboxaldehyde and 2-acetylpyridine. This terpyridine derivative bears an alkyl chain linked via a thiophene heterocycle. Full article
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