Exploring the Electronic and NLO Properties of Hydrazinylthiazoles based Carboxylates: Synthesis, Spectroscopic and DFT studies DOI
Hasnain Mehmood, Muhammad Haroon,

Muhammad Khalid

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 141041 - 141041

Published: Dec. 1, 2024

Language: Английский

A Comprehensive Investigation of 4-(4-chlorophenyl)-3-methyl-6,7,8,9-tetrahydroisoxazolo[5,4-b]quinolin-5(4H)-one as Potential Anticancer Agent: Insights from Computational and Experimental Results Through Crystal Structure Analysis DOI
Darshini Gowda, Dheeraj Kumar,

B. T. S. Gowda

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141489 - 141489

Published: Jan. 1, 2025

Language: Английский

Citations

1
Exploring the impact of heterocyclic bridges for tuning the amplitudes of Nonlinear optical properties under Gas, IEFPCM and COSMO solvent models DOI
Shabbir Muhammad,

Adan Ahmad,

Shamsa Bibi

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: unknown, P. 126046 - 126046

Published: Sept. 1, 2024

Language: Английский

Citations

5
Computational modeling of non-fullerene donor based on indacenodithiophene with amplified optoelectronic attributes for organic solar cells DOI

Adeel Mubarık,

Faiza Shafiq, Muhammad Bılal

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2025, Volume and Issue: unknown, P. 112571 - 112571

Published: Jan. 1, 2025

Language: Английский

Citations

0
Systematic Computational Designing of Efficient Phenalene and Pyrene Based Derivatives to Tune the Optical and Nonlinear Optical Response DOI

Tayyaba Fatima,

Shamsa Bibi, Shabbir Muhammad

et al.

Journal of Fluorescence, Journal Year: 2025, Volume and Issue: unknown

Published: May 20, 2025

Language: Английский

Citations

0
Unraveling the structure–property relationship of novel thiophene and furan‐fused cyclopentadienyl chromophores for nonlinear optical applications DOI
Hejing Sun

Journal 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

3
Designing of quinoline-based esterase inhibitor: Synthesis, crystal structure, DFT calculations, and molecular docking DOI
Asif Jamal, Md. Serajul Haque Faizi, Hela Ferjani

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1319, P. 139540 - 139540

Published: Aug. 5, 2024

Language: Английский

Citations

0
First-principles study of BC 3 monolayer for sensing halomethanes: a computer aided investigation DOI
Mohamed J. Saadh, Ameer H. Al‐Rubaye,

Shahad N. Thabit

et al.

Molecular Physics, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 27, 2024

Language: Английский

Citations

0
Exploring the Electronic and NLO Properties of Hydrazinylthiazoles based Carboxylates: Synthesis, Spectroscopic and DFT studies DOI
Hasnain Mehmood, Muhammad Haroon,

Muhammad Khalid

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 141041 - 141041

Published: Dec. 1, 2024

Language: Английский

Citations

0