Theoretical Investigation of the Structural and Molecular Properties of Boscalid Fungicide Using Hartree–Fock and Density Functional Theory
VIII. International Agricultural, Biological & Life Science Conference, İstanbul, Türkiye, 6 - 09 Eylül 2026, ss.1-7, (Özet Bildiri)
- Yayın Türü: Bildiri / Özet Bildiri
- Basıldığı Şehir: İstanbul
- Basıldığı Ülke: Türkiye
- Sayfa Sayıları: ss.1-7
- İstanbul Gelişim Üniversitesi Adresli: Evet
Özet
Boscalid is a systemic fungicide belonging to the
succinate dehydrogenase inhibitor (SDHI) class and is widely used for the
control of fungal diseases in fruits, vegetables, and field crops. Due to its
extensive agricultural application, its environmental persistence, residue
formation, and potential effects on living organisms have become important
research topics in recent years. Therefore, the theoretical investigation of
the molecular structure of Boscalid is of considerable importance for a better
understanding of its physicochemical properties.
In this study, the structural and vibrational
properties of the Boscalid molecule were investigated using Hartree–Fock (HF)
and Density Functional Theory (DFT) methods. The molecular geometry was
optimized at the HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels of theory, and
the bond lengths, bond angles, and other fundamental geometric parameters were
comparatively evaluated. In addition, the vibrational frequencies of the
molecule were calculated, and the theoretical vibrational frequencies were
scaled using an appropriate scaling factor before being compared with the
experimental FT-IR spectrum reported in the literature. The characteristic
vibrational bands were assigned and discussed in detail. The structural and
vibrational parameters obtained from the HF and DFT calculations were compared
to evaluate the performance of both theoretical approaches in describing the
molecular characteristics of Boscalid.
The present study provides reliable theoretical data
for the Boscalid molecule, contributing to the interpretation of its
experimental FT-IR spectrum and serving as a valuable reference for future
theoretical investigations of structurally related fungicides.