ArticleScientific reports2022
Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction.
Article in Scientific reports, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed.
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- Tuning peripheral acceptors in pyran core functional materials to boost photovoltaic efficiency.Scientific reports · 2025Article
- Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach.Scientific reports · 2025Article
- Exploration of promising key electronic and nonlinear optical properties of bifluorenylidene based chromophores: a TD-DFT/DFT approach.Scientific reports · 2025Article
- Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics.Scientific reports · 2024Article
- Influence of acceptors on the optical nonlinearity of 5RSC advances · 2024Article
- Quantum Chemical Exploration of A-πACS omega · 2023Article
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Abstract
In current era, non-fullerene (NF) chromophores have been reported as significant NLO materials due to promising optoelectronic properties. Therefore, a series of NF based chromophores abbreviated as TPBD2-TPBD6 with D-π-A architecture was designed from the reference compound (TPBR1) by its structural tailoring with an efficient donor and various acceptor groups for the first time. First, the structures of said compounds were optimized at M06-2X/6-311G (d,p) level. Further, the optimized structures were utilized to execute frontier molecular orbitals (FMOs), UV-Visible (UV-Vis) absorption, density of states (DOS) and transition density matrix (TDM) analyses at the same level to understand the non-linear (NLO) response of TPBR1 and TPBD2-TPBD6. Promising NLO results were achieved for all derivatives i.e., the highest amplitude of linear polarizability ⟨α⟩, first (β
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