基于DFT计算的噻唑膦分子特性及松材线虫防治潜力研究OA

[Objective]This study was conducted to elucidate the molecular basis of fosthiazate in controlling Bursaphelenchus xylophilus,address the research gap in its application for forestry nematode management,and provide theoretical support for its cross-domain application and the development of novel control strategies against pine wilt disease.[Method]The initial structure of fosthiazate was obtained from the PubChem database.Configuration optimization was performed by using Gaussian 16 software at the B3LYP/6-311G(d)basis set level.Tools such as Multiwfn 3.8 and GaussView 6.0 were employed to analyze the molecular configuration and frontier orbital characteristics.Theoretical results were validated through density functional theory(DFT)infrared and ultraviolet spectroscopic experiments.[Result]The fosthiazate molecule consisted of a thiazolidine ring,a phosphonate group,and an alkyl thioether chain,with the P=O double bonds serving as the core active site.Its dipole moment of 5.40 D and HOMO-LUMO energy gap of 6.36 eV achieved a balance between stability and reactivity.The negative electrostatic potential regions around the P=O bonds and N atoms enabled strong interactions with target enzymes.Intramolecular hydrogen bonds,van der Waals forces,and directional charge transfer synergistically contributed to its nematicidal activity.Theoretical spectral data showed high consistency with the experimental values.[Conclusion]Fosthiazate exhibits excellent molecular characteristics for controlling Bursaphelenchus xylophilus,laying a crucial theoretical foundation for the subsequent laboratory toxicity assays and field efficacy trials.