ArticleRSC advances2022
Enriching NLO efficacy
Article in RSC advances, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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18 citing papers in PubMed, 67 citations in OpenAlex.
- Systematic designing of efficient dipolar tetrasubstituted pyrene-based chromophores to tune the frequency dependent nonlinear optical response: A DFT/TD-DFT approach.Scientific reports · 2026Article
- Synthesize of an Azo Compound: Investigation its Optical Nonlinear Properties and DFT Study.Journal of fluorescence · 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
- Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study.Journal of molecular modeling · 2024Article
- Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach.Scientific reports · 2024Article
- Heterocyclic Donor Moiety Effect on Optical Nonlinearity Behavior of Chrysene-Based Chromophores with Push-Pull ConfigurationACS omega · 2024Article
- Influence of acceptors on the optical nonlinearity of 5RSC advances · 2024Article
- Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives: DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer.The journal of physical chemistry. A · 2023Article
- Facile Synthesis and DFT Analysis of Novel Thiazole-Based Hydrazones: An Experimental and Theoretical Perspective.ACS omega · 2023Article
- Green synthesis of heterocyclic alkenes using MCM 41 supported perchloric acid catalytic system: characterization and DFT studies.Journal of molecular modeling · 2023Article
- Synthesis of novel 3-hydroxy-2-naphthoic hydrazones as selective chemosensors for cyanide ions.RSC advances · 2023Article
- Study of the Crystal Architecture, Optoelectronic Characteristics, and Nonlinear Optical Properties of 4-Amino Antipyrine Schiff Bases.ACS omega · 2023Article
- Effect of different end-capped donor moieties on non-fullerenes based non-covalently fused-ring derivatives for achieving high-performance NLO properties.Scientific reports · 2023Article
- First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores.Scientific reports · 2022Article
- Synthesis, nonlinear optical analysis and DFT studies of D-π-D and A-π-A configured Schiff bases derived from bis-phenylenediamine.RSC advances · 2022Article
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Authors and funding
8 authors at 4 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Non-fullerene (NF)-based compounds have attracted much attention as compared to fullerene-based materials because of their promising optoelectronic properties, lower synthetic cost and greater stability. Usually, the end-capped groups have a promising impact in magnifying the nonlinear optical (NLO) characteristics in the non-fullerene molecules. Based on this, a series of new NLO active non-fullerene molecules (NFAD2-NFAD6) have been established. The non-fullerene molecules (NFAD2-NFAD6) were designed by end-capped modification in acceptor moieties of the reference (NFAR1), while donor and π-bridge moieties were kept the same in the entire series. Quantum chemistry-based calculations at the M06/6-311G(d,p) level were done to determine the NLO characteristics and for other supportive analyses. The acceptor and donor moieties were utilized at the opposite terminals of NFAD2-NFAD6, which proved to be an effective approach in tuning the FMO band gap. Overall the results of natural bond orbital (NBO), density of state (DOS) and transition density matrices (TDMs) analyses supported the NLO properties of the designed compounds. Among all the studied compounds, NFAD4 was proven to be the most suitable candidate due to its promising NLO properties, well supported by a lower bandgap of 1.519 eV and a maximum absorption wavelength of 999.550 nm. Therefore, NFAD4 was reported with greater amplitude of dipole polarizability (10.429 e.s.u), average polarizability (2.953 × 10
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