Integrating molecular modeling methods to study the interaction between Azinphos-methyl and gold nanomaterials for environmental applications DOI Creative Commons
Oumaima Douass,

Muneerah Mogren Al‐Mogren,

M'hamed Touil

et al.

AIMS environmental science, Journal Year: 2024, Volume and Issue: 11(5), P. 776 - 796

Published: Jan. 1, 2024

<p>We utilized density functional theory (DFT) to investigate the electronic structure and Raman spectrum of Azinphos-methyl (AzM) (<italic>C</italic><sub><italic>10</italic></sub><italic>H</italic><sub><italic>12</italic></sub><italic>N</italic><sub><italic>3</italic></sub><italic>O</italic><sub><italic>3</italic></sub><italic>PS</italic><sub><italic>2</italic></sub>) both in isolation combination with gold nanoclusters (Au<sub>n</sub>, n = 2, 4, 6). The research highlights a significant enhancement activity increasing atom count from AzM-Au<sub>2</sub> AzM-Au<sub>4</sub>. DFT calculations provide comprehensive analysis various properties, including <italic>HOMO</italic> <italic>LUMO</italic> energies, gap energy (<italic>Eg</italic>), ionization potential (<italic>IP</italic>), electron affinity (<italic>EA</italic>), comparing these experimental results Liu et al. (2012). We also examined reactivity parameters, electrostatic molecular (MEP), Natural bond orbital (NBO) analysis, atoms-in-molecules (AIM). binding trends among (AzM)-Aun complexes revealed hierarchy: (AzM)-Au<sub>2</sub> &gt; (AzM)-Au<sub>6</sub> (AzM)-Au<sub>4</sub>. Monte Carlo simulations were used explore AzM interactions nanoparticles (AuNPs) shapes sizes, indicating that increased intensity correlates higher global electrophilicity total polarizability. suggested stability improves more atoms, as evidenced by greater charge transfer, interaction second-order stabilization energies (<italic>E</italic><sup><italic>2</italic></sup>). Among studied, showed highest stability. right circular cone-shaped structure, especially at 7 nm, demonstrated most negative adsorption energy, stronger interactions. This fills previous studies on AzM, providing valuable insights serving reference for future work.</p>

Language: Английский

Advancing Mycotoxin Detection in Food and Feed: Novel Insights from Surface‐Enhanced Raman Spectroscopy (SERS) DOI Creative Commons
Natasha Logan, Cuong Cao, Stephan Freitag

et al.

Advanced Materials, Journal Year: 2024, Volume and Issue: 36(15)

Published: Jan. 15, 2024

The implementation of low-cost and rapid technologies for the on-site detection mycotoxin-contaminated crops is a promising solution to address growing concerns agri-food industry. Recently, there have been significant developments in surface-enhanced Raman spectroscopy (SERS) direct mycotoxins food feed. This review provides an overview most recent advancements utilization SERS through successful fabrication novel nanostructured materials. Various bottom-up top-down approaches demonstrated their potential improving sensitivity, while many applications exploit immobilization recognition elements molecular imprinted polymers (MIPs) enhance specificity reproducibility complex matrices. Therefore, design nanomaterials utmost importance are presented herein. paper uncovers that limited studies establish limits or conduct validation using naturally contaminated samples. One decade on, still lacking progress disconnect between technology, European regulatory limits, intended end-user. Ongoing challenges solutions discussed including nanofabrication, binders, data analytics. Recommendations assay design, portability, substrate stability made help improve feasibility future applications.

Language: Английский

Citations

44
Visual whole-process monitoring of pesticide residues: An environmental perspective using surface-enhanced Raman spectroscopy with dynamic borohydride-reduced silver nanoparticles DOI
Xiaomeng Sun, Yue Zhao, Ling Liu

et al.

Journal of Hazardous Materials, Journal Year: 2023, Volume and Issue: 465, P. 133338 - 133338

Published: Dec. 22, 2023

Language: Английский

Citations

17
Advancing water quality assurance: A comprehensive Investigation into quantitative bentazone detection in drinking water through surface-enhanced Raman spectroscopy and chemometric insights DOI
Xiaorong Sun, Sining Yan, Cuiling Liu

et al.

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2025, Volume and Issue: unknown, P. 126067 - 126067

Published: March 1, 2025

Language: Английский

Citations

0
Introduction of basic theory and principle of Raman scattering and spectroscopy DOI
P. Patel,

Mihir Shah,

Neha R. Raghani

et al.

Elsevier eBooks, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 11

Published: Jan. 1, 2025

Language: Английский

Citations

0
Improving 5-halouracils SERS detection driven by Watson & Crick pairing recognition. A spectroscopic & DFT study DOI

Antonio Morais Neto,

Maycom César Valeriano, Márcia L. A. Temperini

et al.

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2025, Volume and Issue: unknown, P. 126091 - 126091

Published: March 1, 2025

Language: Английский

Citations

0
Surface enhanced Raman spectroscopic sensing of the herbicide alachlor using Au16 nanocluster DOI
Mekha Susan Rajan, Renjith Thomas

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2025, Volume and Issue: unknown, P. 126132 - 126132

Published: March 1, 2025

Language: Английский

Citations

0
Vibrational Analysis and Concentration Dependent SERS Study of Cefoperazone DOI Creative Commons

Stefana Ana-Maria Faur,

Zsejke-Réka Tóth, Klára Magyari

et al.

Chemosensors, Journal Year: 2024, Volume and Issue: 12(3), P. 48 - 48

Published: March 19, 2024

Cefoperazone is a broad-spectrum antibiotic that extremely efficient in the treatment of respiratory, abdominal, or genital infections. Vibrational spectroscopic techniques, FT-IR, Raman, and SERS, along with DFT calculations, were involved investigating normal modes vibration adsorption behavior this antibiotic. Using both experimental theoretical data, bands Raman IR spectra assigned to vibrational modes. The SERS successively obtained by using silver gold colloidal nanoparticles as substrate. Their analysis revealed molecule chemisorbed on nanostructured surface through as-denoted nitrogen ring. Changes observed recorded at different cefoperazone concentrations, i.e., modifications relative intensity specific suggest reorientation adsorbed molecules towards metal surface.

Language: Английский

Citations

2
Advance in Detection Technique of Lean Meat Powder Residues in Meat Using SERS: A Review DOI Creative Commons
Qinghui Guo, Yankun Peng, Jianwei Qin

et al.

Molecules, Journal Year: 2023, Volume and Issue: 28(22), P. 7504 - 7504

Published: Nov. 9, 2023

Food that contains lean meat powder (LMP) can cause human health issues, such as nausea, headaches, and even death for consumers. Traditional methods detecting LMP residues in are often time-consuming complex lack sensitivity. This article provides a review of the research progress on use surface–enhanced Raman spectroscopy (SERS) technology meat. The also discusses several applications SERS meat, including enhanced detection based single metal nanoparticles, combining nanoparticles with adsorbent materials, immunizing other chemicals, related techniques. As continues to develop improve, it is expected become an more widely used effective tool

Language: Английский

Citations

1
Integrating molecular modeling methods to study the interaction between Azinphos-methyl and gold nanomaterials for environmental applications DOI Creative Commons
Oumaima Douass,

Muneerah Mogren Al‐Mogren,

M'hamed Touil

et al.

AIMS environmental science, Journal Year: 2024, Volume and Issue: 11(5), P. 776 - 796

Published: Jan. 1, 2024

<p>We utilized density functional theory (DFT) to investigate the electronic structure and Raman spectrum of Azinphos-methyl (AzM) (<italic>C</italic><sub><italic>10</italic></sub><italic>H</italic><sub><italic>12</italic></sub><italic>N</italic><sub><italic>3</italic></sub><italic>O</italic><sub><italic>3</italic></sub><italic>PS</italic><sub><italic>2</italic></sub>) both in isolation combination with gold nanoclusters (Au<sub>n</sub>, n = 2, 4, 6). The research highlights a significant enhancement activity increasing atom count from AzM-Au<sub>2</sub> AzM-Au<sub>4</sub>. DFT calculations provide comprehensive analysis various properties, including <italic>HOMO</italic> <italic>LUMO</italic> energies, gap energy (<italic>Eg</italic>), ionization potential (<italic>IP</italic>), electron affinity (<italic>EA</italic>), comparing these experimental results Liu et al. (2012). We also examined reactivity parameters, electrostatic molecular (MEP), Natural bond orbital (NBO) analysis, atoms-in-molecules (AIM). binding trends among (AzM)-Aun complexes revealed hierarchy: (AzM)-Au<sub>2</sub> &gt; (AzM)-Au<sub>6</sub> (AzM)-Au<sub>4</sub>. Monte Carlo simulations were used explore AzM interactions nanoparticles (AuNPs) shapes sizes, indicating that increased intensity correlates higher global electrophilicity total polarizability. suggested stability improves more atoms, as evidenced by greater charge transfer, interaction second-order stabilization energies (<italic>E</italic><sup><italic>2</italic></sup>). Among studied, showed highest stability. right circular cone-shaped structure, especially at 7 nm, demonstrated most negative adsorption energy, stronger interactions. This fills previous studies on AzM, providing valuable insights serving reference for future work.</p>

Language: Английский

Citations

0