Enhanced nonlinear optical responses of doped superalkali metal salts with fluorinated/non-fluorinated planar boron sheets: A theoretical study DOI

Abrar U. Hassan,

Sajjad Hussain Sumrra, Wardha Zafar

et al.

Modern Physics Letters B, Journal Year: 2024, Volume and Issue: 39(07)

Published: May 30, 2024

The widespread use of nonlinear optical (NLO) materials for contemporary technologies has sparked intense interest in their production with the creation a continuous endeavor. In this theoretical study, we investigate NLO responses doped superalkali (SA) metal salts planar boron sheets (PBSs). We consider four different substrates (B[Formula: see text], B[Formula: text]F 3 , and ) to create 12 new surfaces (1-12) by doping SAs (Li 2 F, Li OF, O them. optimize geometries these analyze frontier molecular orbitals (FMOs) natural bond (NBO) obtain insights into global chemical reactivity. also examined ranging as 1.22–[Formula: 3.39–[Formula: [Formula: text][Formula: text]e.s.u. Our results reveal that exhibit stronger compared undoped surfaces, strongest response is found -doped surface. role various segments FMOs investigated using TDOS PDOS spectral analyses. To comprehend relationship between SA molecule more effectively, non-covalent interaction (NCI) investigation carried out. Additionally, Time-dependent DFT (TD-DFT) simulations are done UV–Vis analysis observe significant redshifts up 1050[Formula: text]nm. All SA-doped thermodynamically stable improved responses, so proposed be used during construction advanced responses.

Language: Английский

Synthesis of Novel Donor‐π‐Acceptor Benzothiazole‐Thiazolidinone Fluorescent Chromophores With Enhanced Biological Activity DOI

Haifa Alharbi,

Hatun H. Alsharief,

Abdulmajeed F. Alrefaei

et al.

Luminescence, Journal Year: 2025, Volume and Issue: 40(2)

Published: Feb. 1, 2025

Four benzothiazole-thiazolidine-4-one derivatives 6 and 7a-c were prepared, their chemical constructions proved by IR, NMR, UV-Vis absorption, emission spectra. The absorption spectra of the synthesized showed that extending conjugated system through insertion a substituted benzylidene group led to red shift λmax, where nitro derivative 7c displayed longer wavelength. Likewise, presented same effect, Stock reversed order in which parent has highest value. exhibited cytotoxic effectiveness against several tumor cell lines, compound 7b significant cytotoxicity towards MCF-7 cells (IC50 = 8.73 ± 0.41 μM). vitro VEGFR-2 kinase inhibitory activity synthetic benzothiazole-thiazolidin-4-one been assessed, had strongest inhibition 0.20 0.10 μM), followed 7a, respectively. However, molecular docking have higher binding affinity than Sorafenib due unique interactions with target residues. Moreover, pharmacokinetic parameters newly revealed moderate lipophilicity lack Lipinski violations, making it viable lead contender.

Language: Английский

Citations

0
Molecular engineering of phenothiazine-based D-A-π-A sensitizers: A quantum chemical study on the role of auxiliary acceptors in improving DSSC efficiency DOI
Mohammed Ouachekradi, Mohammed Elkabous, Yasser Karzazi

et al.

Journal of Industrial and Engineering Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: April 1, 2025

Language: Английский

Citations

0
Synthesis and characterization of fluorenone derivatives with electrical properties explored using density functional theory (DFT) DOI Creative Commons
Muhammad Umar Farooq,

Malaika Muneer,

Ali Shahid

et al.

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Nov. 22, 2024

This study provides thorough computational and experimental assessments of four types novel synthesized thiosemicarbazones. The compounds were effectively using a condensation reaction between thiosemicarbazide fluorenone, producing remarkable range 70–88%. Additional chemical structures examined utilizing spectroscopic methods, including Fourier-transform infrared spectroscopy (FTIR), NMR spectroscopy, ultraviolet-visible spectroscopy. analyses utilized DFT the M06/6-311G (d, p) technique. electrical characteristics, stability orbitals via energy exchange donor acceptor, can be evaluated by natural bond orbital (NBO) analysis. nonlinear optical (NLO) properties analyzed to detect any prohibited gaps. FTIR UV-visible data computed identical M06/6–311G level theory. NBO test has confirmed occurrence charge separation due efficient transfer electrons from acceptor unit over π bridge. molecular softness hardness are dependable indications molecule's stability. A significant magnitude absolute value polarizability hyper-polarizability indicates considerable dispersion electric charge. outcomes derived Density Functional Theory (DFT) generally align well with findings.

Language: Английский

Citations

1
Design strategy of microbially produced semiconductor maquettes of Cu2Se4SnZn8+ crystal alloy for enhanced harmonic generations DOI

Abrar U. Hassan,

Sajjad Hussain Sumrra, Ayesha Mohyuddin

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1234, P. 114533 - 114533

Published: March 2, 2024

Language: Английский

Citations

0
Realizing the effect of s-block metals on a charge transfer crystal of indol-2-one for enhanced NLO responses with efficient energetic offsets DOI

Abrar U. Hassan,

Sajjad Hussain Sumrra, Ayesha Mohyuddin

et al.

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(5)

Published: April 6, 2024

Language: Английский

Citations

0
Enhanced nonlinear optical responses of doped superalkali metal salts with fluorinated/non-fluorinated planar boron sheets: A theoretical study DOI

Abrar U. Hassan,

Sajjad Hussain Sumrra, Wardha Zafar

et al.

Modern Physics Letters B, Journal Year: 2024, Volume and Issue: 39(07)

Published: May 30, 2024

The widespread use of nonlinear optical (NLO) materials for contemporary technologies has sparked intense interest in their production with the creation a continuous endeavor. In this theoretical study, we investigate NLO responses doped superalkali (SA) metal salts planar boron sheets (PBSs). We consider four different substrates (B[Formula: see text], B[Formula: text]F 3 , and ) to create 12 new surfaces (1-12) by doping SAs (Li 2 F, Li OF, O them. optimize geometries these analyze frontier molecular orbitals (FMOs) natural bond (NBO) obtain insights into global chemical reactivity. also examined ranging as 1.22–[Formula: 3.39–[Formula: [Formula: text][Formula: text]e.s.u. Our results reveal that exhibit stronger compared undoped surfaces, strongest response is found -doped surface. role various segments FMOs investigated using TDOS PDOS spectral analyses. To comprehend relationship between SA molecule more effectively, non-covalent interaction (NCI) investigation carried out. Additionally, Time-dependent DFT (TD-DFT) simulations are done UV–Vis analysis observe significant redshifts up 1050[Formula: text]nm. All SA-doped thermodynamically stable improved responses, so proposed be used during construction advanced responses.

Language: Английский

Citations

0