ArticleScientific reports2023
Promising impact of push-pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes: a quantum chemical approach.
Article in Scientific reports, 2023. 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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Who cites it
7 citing papers in PubMed.
- Acceptor-driven synergy in dihydropyridine-based compounds reveals giant static and frequency-dependent hyperpolarizabilities: a quantum exploration.RSC advances · 2026Article
- Exploring Nonlinear Optical Properties of Thiazolopyrimidoquinoline Derivatives: A Combined Z-Scan and DFT Investigation.Journal of fluorescence · 2025Article
- A DFT based insights for molecular designing of pyridine dipyrrolide core with benzodithiophene-based acceptors for organic solar cells.Scientific reports · 2025Article
- Unraveling the NLO potential of isoquinoline functionalized chromophores via molecular modeling using DFT/TD-DFT approaches.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
- Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D-π-A dithiophene-based compounds.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
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Authors and funding
7 authors.
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Abstract
In opto-electronics, non-fullerene (NF) derivatives are regarded as efficient non-linear optical (NLO) materials. The present investigation was based on designing NF naphthalene-based derivatives (PCMD1-D9) with D-π-A configuration from PCMR. DFT analysis at M06/6-311G (d,p) level was accomplished to explore the photonic behavior of PCMD1-D9 compounds. Various kind of analysis like; UV-Vis, density of state (DOS), natural bond orbitals (NBOs), transition density matrix (TDM) and frontier molecular orbitals (FMOs) analyses were accomplished to understand the NLO properties of said chromophores. The configuration change led to considerable charge distribution over highest occupied and lowest unoccupied molecular orbitals with minimum band difference. The energy gap trend for all the entitled compounds was observed as; PCMD8 < PCMD5 = PCMD9 < PCMD6 < PCMD7 < PCMD4 < PCMD3 < PCMD2 < PCMD1 with the least band gap of 2.048 eV in PCMD8 among all the compounds. The UV-Visible spectrum of the entitled chromophores manifested high values of λ
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