ArticleScientific reports2025
Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- First-principles study to explore the long-range exciton dissociation and reduced binding energy in dicyanovinylene-indanone-based electron transport layers for PSCs.RSC advances · 2026Article
- Theoretical and Experimental Study of the Effect of Functional Groups on the Thiazole-5H Proton Chemical Shift inMaterials (Basel, Switzerland) · 2026Article
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5 authors.
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Abstract
Nonlinear optics (NLO) is a fascinating field that explores how intense light interacts with matter. Organic chromophores are regarded as promising materials for nonlinear optics research due to their properties i.e., easy of process, structural versatility, and instant response to NLO effects. Therefore, in current research, a comprehensive investigation was carried out on a series of organic indacenothienothiophene (ITT) based chromophores (AOR and AO1-AO6) to explore their NLO properties through quantum chemical calculations. The DFT and TD-DFT methods at M06/6-311G(d,p) level were employed to investigate the optoelectronic properties of new designed compounds. The parent compound, i.e., AOIC was taken for the designing of the reference molecule (AOR) by substituting one terminal acceptor with donor in AOIC to develop push-pull architecture. The other derivatives (AO1-AO6) were designed via modulation of end-capped acceptor of AOR with benzothiophene (BT) based acceptors. These investigations revealed a red-shift absorption spectra (λ
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