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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00521525" target="_blank" >RIV/61388963:_____/20:00521525 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11310/20:10411004 RIV/60460709:41210/20:81864 RIV/00216208:11510/20:10411004

Výsledek na webu

<a href="https://onlinelibrary.wiley.com/doi/full/10.1002/rcm.8714" target="_blank" >https://onlinelibrary.wiley.com/doi/full/10.1002/rcm.8714</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/rcm.8714" target="_blank" >10.1002/rcm.8714</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

Rationale: For the risk assessment of penconazole in the environment and the evaluation of the possible consequences of its use, it is important to determine how its reactivity and degradation are influenced by metals commonly found in nature, such as copper and zinc. Methods: Changes in the reactivity of penconazole in the presence of zinc/copper ions were studied using electrospray ionisation mass spectrometry and density functional theory calculations. Results: Many penconazole complexes with copper and zinc ions were created, a comparison of the elements showed that a few complexes were formed analogously (doubly charged complexes with four penconazole molecules, singly charged complexes with chlorine as a counterion and singly charged complexes with deprotonated penconazole as a counterion). The metal complexes with different structures indicated different reactivity of penconazole with copper and zinc. Conclusions: The experimental and computational approaches have revealed different changes in the structure of penconazole. In the Zn(II) complex, penconazole deprotonated to stabilise the bond to Zn(II). In the Cu(II) complex, it 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.n

Název v anglickém jazyce

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

Popis výsledku anglicky

Rationale: For the risk assessment of penconazole in the environment and the evaluation of the possible consequences of its use, it is important to determine how its reactivity and degradation are influenced by metals commonly found in nature, such as copper and zinc. Methods: Changes in the reactivity of penconazole in the presence of zinc/copper ions were studied using electrospray ionisation mass spectrometry and density functional theory calculations. Results: Many penconazole complexes with copper and zinc ions were created, a comparison of the elements showed that a few complexes were formed analogously (doubly charged complexes with four penconazole molecules, singly charged complexes with chlorine as a counterion and singly charged complexes with deprotonated penconazole as a counterion). The metal complexes with different structures indicated different reactivity of penconazole with copper and zinc. Conclusions: The experimental and computational approaches have revealed different changes in the structure of penconazole. In the Zn(II) complex, penconazole deprotonated to stabilise the bond to Zn(II). In the Cu(II) complex, it 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.n

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA18-01710S" target="_blank" >GA18-01710S: Skupinové interakce azolových pesticidů a jejich efekt na esenciální enzymy</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Rapid Communications in Mass Spectrometry

ISSN

0951-4198

e-ISSN

—

Svazek periodika

34

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

6

Strana od-do

e8714

Kód UT WoS článku

000529870500006

EID výsledku v databázi Scopus

2-s2.0-85083637016