Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 141041 - 141041
Published: Dec. 1, 2024
Language: Английский
Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 141041 - 141041
Published: Dec. 1, 2024
Language: Английский
Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141489 - 141489
Published: Jan. 1, 2025
Language: Английский
Citations
1Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: unknown, P. 126046 - 126046
Published: Sept. 1, 2024
Language: Английский
Citations
5Journal of Physics and Chemistry of Solids, Journal Year: 2025, Volume and Issue: unknown, P. 112571 - 112571
Published: Jan. 1, 2025
Language: Английский
Citations
0Journal of Fluorescence, Journal Year: 2025, Volume and Issue: unknown
Published: May 20, 2025
Language: Английский
Citations
0Journal of Computational Chemistry, Journal Year: 2024, Volume and Issue: unknown
Published: July 23, 2024
Abstract Development of organic nonlinear optical materials has become progressively more important due to their emerging applications in new‐generation photonic devices. A novel series chromophores based on innovative thiophene and furan‐fused cyclopentadienyl bridge with various powerful donor acceptor moieties were designed theoretically investigated for optics. To unravel the structure–property relationship between this new push‐pull conjugated systems property, multiple methods, including density states analysis, coupled perturbed Kohn–Sham (CPKS) method, sum‐over‐states (SOS) model, two‐level model (TSM), hyperpolarizability (hyper)polarizability contribution decomposition, performed comprehensively electronic properties π‐system. Due excellent charge transfer ability distinctive structure acceptor, exhibit deep HOMO levels, low excitation energy, high dipole moment difference large hyperpolarizability, indicating appealing air‐stable property remarkable electrooptic performance them. Importantly, THQ‐CS‐A3 PA‐CS‐A3 shows outstanding NLO response β tot value 6953.9 × 10 −30 5066.0 esu AN, respectively. The influence strength, heterocycle π‐conjugation are clarified. This electro‐optical Pockels rectification effect. More interestingly, THQ‐CS‐A2 also show SHG study will help people understand nature heteroarene‐fused offer guidance rational design (EO) future.
Language: Английский
Citations
3Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1319, P. 139540 - 139540
Published: Aug. 5, 2024
Language: Английский
Citations
0Molecular Physics, Journal Year: 2024, Volume and Issue: unknown
Published: Sept. 27, 2024
Language: Английский
Citations
0Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 141041 - 141041
Published: Dec. 1, 2024
Language: Английский
Citations
0