Halogenated Anils of Sulfanilamide: Structural, Hirshfeld, and Optical Studies DOI

Aadil A. Ahangar,

Asif A. Malik,

Shamim Ahmad

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(46)

Published: Dec. 1, 2024

Abstract Chemistry of functional organic materials is interesting in terms design and applications. Halogen functionalization molecules intriguing as besides affecting the intramolecular electronic properties, their presence triggers intermolecular halogen bonds, both packing bulk properties. We report rationally substituted halogenated anils sulfanilamide 1–3 to understand influence halogens on molecular The products 1 2 exhibit thermal stability beyond 300 ⁰C, whereas 3 undergoes early weight loss, indicating lattice solvent. phase purity has been confirmed with powder X‐ray analyses. Products have further characterized through single‐crystal diffraction studies crystal support from Hirshfeld studies. X⋯O interactions are predominant significant interhalogen X⋯X observed only . feebly emissive solid‐state. Interestingly, thin film forms undergo emission quenching, exhibits augmented emission. AIE active anil used for sensing explosive aromatic compound like picric acid.

Language: Английский

Exploring Sulfathiourea Solvate Structures: A Combined Experimental and Computational Study on Crystal Forms, Desolvation, and Stability DOI Creative Commons

Leonie I. Reumayr,

Volker Kahlenberg, Doris E. Braun

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142124 - 142124

Published: March 1, 2025

Language: Английский

Citations

0
Accelerating Polymorph Screening with AI & ML: A New Era in Drug Development DOI
Anantha Rajmohan Muthusamy,

Diwakar Chauhan,

Arvind Kumar Jain

et al.

Journal for Research in Applied Sciences and Biotechnology, Journal Year: 2025, Volume and Issue: 4(2), P. 156 - 166

Published: April 30, 2025

Polymorph screening plays a crucial role in pharmaceutical development, influencing the solubility, stability, and bioavailability of active ingredients (APIs). Traditional methods are time-consuming, labor-intensive, often yield unpredictable results. Recent advancements artificial intelligence (AI), machine learning (ML), computational modeling such as molecular dynamics (MD) density functional theory (DFT) have revolutionized this process, enabling faster more accurate predictions polymorphs, solvates, hydrates, cocrystals, salts. The integration AI-driven models polymorph is examined paper, with an emphasis on their potential applications predicting stability amorphous solids, solubility APIs, hydrates cocrystals for drug development. We also discussed how thermodynamic viability solvate hydrate formation desolvation kinetics can be analyzed using techniques. AI ML provides increase screening's success rate, which will impact polymorphs selection manufacturing regulatory compliance. most recent advancements, challenges, contemporary approaches use AI/ML, MD DFT solid-state development main topics review.

Language: Английский

Citations

0
Multistimuli-Responsive Triphenylphosphine Anils: Development of a High-Contrast Wearable Ammonia Sensor DOI

Asif A. Malik,

Arshid A. Ganie,

Malik Wahid

et al.

ACS Applied Optical Materials, Journal Year: 2024, Volume and Issue: 2(11), P. 2229 - 2240

Published: Oct. 30, 2024

Stimuli-responsive organic materials with configurable luminescence are an important class of potential use in sensing, data security, and display devices. Emergent vapofluorochromic materials, the ability to sense detect, significant for real-time applications across sectors. Specific market demand varies based on technological advancements, regulatory changes, industry trends, making discovery such advanced essential. Aiming design engineering solid-state emission, we report synthesis characterization three simple Schiff bases 1–3, nonplanar propeller triphenylphosphine functionality one end functional group variation other end. Contrarily, molecular solids 1 2 undergo emission quenching, while feeble 3 (λmax 573 nm, ϕ 16%, τ 3.118 ns) arises due H-aggregate formation. Solid-state is further validated by aggregation-induced thin-film studies. Existing as zwitterionic solids, intramolecular proton transfer acidic proton, solid forms respond base exposures observed during thin film studies, detailed vapochromic studies establish reversible switching tuning 3. Working a demonstrative wearable sensor detection ammonia fumes reported. Electrochemical, crystallographic, computational, mechanochromic have been carried out understand structure–function relationship.

Language: Английский

Citations

1
Halogenated Anils of Sulfanilamide: Structural, Hirshfeld, and Optical Studies DOI

Aadil A. Ahangar,

Asif A. Malik,

Shamim Ahmad

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(46)

Published: Dec. 1, 2024

Abstract Chemistry of functional organic materials is interesting in terms design and applications. Halogen functionalization molecules intriguing as besides affecting the intramolecular electronic properties, their presence triggers intermolecular halogen bonds, both packing bulk properties. We report rationally substituted halogenated anils sulfanilamide 1–3 to understand influence halogens on molecular The products 1 2 exhibit thermal stability beyond 300 ⁰C, whereas 3 undergoes early weight loss, indicating lattice solvent. phase purity has been confirmed with powder X‐ray analyses. Products have further characterized through single‐crystal diffraction studies crystal support from Hirshfeld studies. X⋯O interactions are predominant significant interhalogen X⋯X observed only . feebly emissive solid‐state. Interestingly, thin film forms undergo emission quenching, exhibits augmented emission. AIE active anil used for sensing explosive aromatic compound like picric acid.

Language: Английский

Citations

0