ArticleRSC advances2025
Solvent-modulated second harmonic generation in
Article in RSC advances, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- DFT study of electro-optical properties and molecular spectroscopy of heteroatom substituted terphenyl core LCs and comparison with their unsubstituted analogues.Journal of molecular modeling · 2026Article
- 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
- Disentangling solvent effects on optical response via p-π and sp² lone-pair contributions in non-aromatic fused systems.Scientific reports · 2026Article
- Exploring the impact of substituents and π-conjugation on structural, optical and nonlinear optical studies in ferrocene-appended D-π-A and D-D'-π-A chromophores.Scientific reports · 2026Article
- DFT study of benzothiadiazole based small molecules for high efficiency organic photovoltaics.Scientific reports · 2026Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This study explores the synthesis (five new thiohydantoin derivatives from MAS1 to MAS5, while an REF molecule was used as a standard for comparative DFT studies), spectroscopic characterization, and optoelectronic properties of six newly designed thiohydantoin derivatives using a combined experimental and computational approach. The molecular structures of all synthesized compounds were confirmed through FTIR and NMR spectroscopy, while DFT calculations at four functionals provided insights into vibrational modes, chemical shifts, and electronic behavior. Among the utilized functionals D3-B3LYP demonstrated the best agreement with experimental data, establishing its reliability for predicting electric field induced second harmonic generation (EFISHG) and electro-optical Pockel's effect (EOPE). Frontier molecular orbital (FMO) analysis revealed a reduced energy gap in nitro-substituted derivatives, particularly MAS3 (Δ
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Registered trials
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