Investigation of Triadimenol fungicide through DFT-based analysis of FT-IR, Raman, and SERS spectra

• Published in: Vibrational spectroscopy 2023-11, Vol.129, p.103606, Article 103606
• Main Authors: da Silva, Bismark Nogueira, de Melo Bessa, Lorena Alves, Marques, Flávia Campos, Andrade, Gustavo Fernandes Souza, Junior, Valdir Lourenço, Mizubuti, Eduardo Seiti Gomide, Tronto, Jairo, Izumi, Celly Mieko Shinohara
• Format: Article
• Language: English
• Subjects: DFT; FT-IR; Raman spectroscopy; SERS; Triadimenol
• ISSN: 0924-2031; 1873-3697
• DOI: 10.1016/j.vibspec.2023.103606

Fungi are responsible for significant crop losses every year. Due to the modernization and high demand for agriculture, chemical control is used to manage diseases caused by these microorganisms. Triadimenol (TN) is a triazole fungicide widely used to combat these pests, so the characterization of its physical and chemical properties is crucial. However, despite its extensive use, the vibrational study of TN has yet to be published in the literature. In this work, TN was studied by DFT-based analysis and FT-IR, Raman, and SERS spectroscopy. The simulated vibrational spectra of TN obtained from these analyses exhibited good concordance with the experimental spectrum, and the vibrational assignments were consistent with analogous molecules documented in previous studies. The interaction between TN and the surface of silver nanoparticles (AgNPs) was inferred by comparing the theoretical SERS spectrum with experimental SERS and solid-state spectra. Similar to other triazole fungicides, TN also interacts with AgNPs through the triazole functional group.