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Complexation and stability of the fungicide penconazole in the presence of zinc and copper ions.

RATIONALE
For the risk assessment of the fate of penconazole in the environment and the evaluation of the possible consequences of its application, it is important to determine how its reactivity and degradation are influenced by metals commonly present in nature, such as copper and zinc.


METHODS
Changes in penconazole reactivity in the presence of zinc/copper ions are studied using electrospray ionization mass spectrometry and calculations.


RESULTS
Various penconazole complexes with copper and zinc ions have been created; a comparison of the elements has shown that some of the complexes are formed analogously (double-charged complexes with four penconazole molecules, single-charged complexes with chlorine as a counterion and single-charged complexes with deprotonated penconazole as a counterion). The metal complexes with different structures indicate different reactivity of penconazole with copper and zinc.


CONCLUSIONS
The experimental and computational approaches have revealed different changes in penconazole structure. Penconazole in the Zn (II) complex deprotonates to stabilize the bond to Zn (II). In the presence of Cu (II), penconazole loses one chlorine atom, creates an additional ring between the triazole ring and the phenyl ring and/or creates a double bond in the short aliphatic chain.