Enhancing fluorescence and lowering the optical gap through CP doping of a π-conjugated molecular backbone: A computational-based design approach

Design principles of organic fluorescent materials are investigated at the molecular level using a first-principles-based computational approach. The design approach incorporates hetero atoms into a conjugated cyclic skeleton by introducing CP bonds. In particular we report the design of a molecula...

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Autores principales:	Sunandan Sarkar, Pandiselvi Durairaj, John D. Protasiewicz, Barry D. Dunietz
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	Fluorescence Benzoxaphosphole Material design Phosphaalkene Excited states Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/e34ba74aa6654620ae0dcd0f20f93ca4
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spelling	oai:doaj.org-article:e34ba74aa6654620ae0dcd0f20f93ca42021-12-02T05:03:49ZEnhancing fluorescence and lowering the optical gap through CP doping of a π-conjugated molecular backbone: A computational-based design approach2666-469010.1016/j.jpap.2021.100089https://doaj.org/article/e34ba74aa6654620ae0dcd0f20f93ca42021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S2666469021000749https://doaj.org/toc/2666-4690Design principles of organic fluorescent materials are investigated at the molecular level using a first-principles-based computational approach. The design approach incorporates hetero atoms into a conjugated cyclic skeleton by introducing CP bonds. In particular we report the design of a molecular system of an extended conjugation system that maintains its planarity across the full system, achieving low lying electronic excited states of large oscillator strengths. We also present calculations that confirm the competing process of internal system crossing to be too slow for affecting the actual relaxation following photexcitation.Sunandan SarkarPandiselvi DurairajJohn D. ProtasiewiczBarry D. DunietzElsevierarticleFluorescenceBenzoxaphospholeMaterial designPhosphaalkeneExcited statesChemistryQD1-999ENJournal of Photochemistry and Photobiology, Vol 8, Iss , Pp 100089- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Fluorescence Benzoxaphosphole Material design Phosphaalkene Excited states Chemistry QD1-999
spellingShingle	Fluorescence Benzoxaphosphole Material design Phosphaalkene Excited states Chemistry QD1-999 Sunandan Sarkar Pandiselvi Durairaj John D. Protasiewicz Barry D. Dunietz Enhancing fluorescence and lowering the optical gap through CP doping of a π-conjugated molecular backbone: A computational-based design approach
description	Design principles of organic fluorescent materials are investigated at the molecular level using a first-principles-based computational approach. The design approach incorporates hetero atoms into a conjugated cyclic skeleton by introducing CP bonds. In particular we report the design of a molecular system of an extended conjugation system that maintains its planarity across the full system, achieving low lying electronic excited states of large oscillator strengths. We also present calculations that confirm the competing process of internal system crossing to be too slow for affecting the actual relaxation following photexcitation.
format	article
author	Sunandan Sarkar Pandiselvi Durairaj John D. Protasiewicz Barry D. Dunietz
author_facet	Sunandan Sarkar Pandiselvi Durairaj John D. Protasiewicz Barry D. Dunietz
author_sort	Sunandan Sarkar
title	Enhancing fluorescence and lowering the optical gap through CP doping of a π-conjugated molecular backbone: A computational-based design approach
title_short	Enhancing fluorescence and lowering the optical gap through CP doping of a π-conjugated molecular backbone: A computational-based design approach
title_full	Enhancing fluorescence and lowering the optical gap through CP doping of a π-conjugated molecular backbone: A computational-based design approach
title_fullStr	Enhancing fluorescence and lowering the optical gap through CP doping of a π-conjugated molecular backbone: A computational-based design approach
title_full_unstemmed	Enhancing fluorescence and lowering the optical gap through CP doping of a π-conjugated molecular backbone: A computational-based design approach
title_sort	enhancing fluorescence and lowering the optical gap through cp doping of a π-conjugated molecular backbone: a computational-based design approach
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/e34ba74aa6654620ae0dcd0f20f93ca4
work_keys_str_mv	AT sunandansarkar enhancingfluorescenceandloweringtheopticalgapthroughcpdopingofapconjugatedmolecularbackboneacomputationalbaseddesignapproach AT pandiselvidurairaj enhancingfluorescenceandloweringtheopticalgapthroughcpdopingofapconjugatedmolecularbackboneacomputationalbaseddesignapproach AT johndprotasiewicz enhancingfluorescenceandloweringtheopticalgapthroughcpdopingofapconjugatedmolecularbackboneacomputationalbaseddesignapproach AT barryddunietz enhancingfluorescenceandloweringtheopticalgapthroughcpdopingofapconjugatedmolecularbackboneacomputationalbaseddesignapproach
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Enhancing fluorescence and lowering the optical gap through CP doping of a π-conjugated molecular backbone: A computational-based design approach

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