ArticleRSC advances2024
Influence of benzothiophene acceptor moieties on the non-linear optical properties of pyreno-based chromophores: first-principles DFT framework.
Article in RSC advances, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- 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
- First-Principles Modeling of Nitazoxanide Analogues as Prospective PFOR-Targeted Antibacterials.International journal of molecular sciences · 2025Article
- Synthesis and characterization of fluorenone derivatives with electrical properties explored using density functional theory (DFT).Scientific reports · 2024Article
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Authors and funding
7 authors.
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Abstract
Herein, a series of heterocyclic organic compounds (PYFD1-PYFD7) are designed with different acceptor moieties at the terminal position of a reference compound (PYFR) for nonlinear optical (NLO) active materials. The optoelectronic characteristics of the designed chromophores were investigated using density functional theory (DFT) calculations with the M06/6-311G(d,p) functional. Frontier molecular orbital (FMO) analysis revealed a significant decrease in the energy of the band gaps (2.340-2.602 eV) for the derivatives as compared to the PYFR reference compound (3.12 eV). An efficient transfer of charge from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO) was seen, which was further corroborated by the density of states (DOS) and transition density matrix (TDM) heat maps. The results of the global reactivity parameters (GRPs) indicated that all derivatives exhibited greater softness (
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