Theoretical insight into the stabilization of triazole fungicides via their interactions with dications

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F14%3A10174187" target="_blank" >RIV/00216208:11310/14:10174187 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/14:00427767 RIV/60460709:41210/14:63675

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical insight into the stabilization of triazole fungicides via their interactions with dications

Popis výsledku v původním jazyce

The frequent use of pesticides in crop protection leads to their accumulation in soil as well as to the formation of their complexes with ions present in soil. The formation of such complexes can change the mobility of both the pesticides and the ions aswell as their ability to penetrate biological membranes and enter biota. The problem of triazole-fungicide complexation with dications is demonstrated on the case of zinc and cadmium ions (M). Complexation with tebuconazole (1) has been studied using electrospray ionization mass spectrometry and quantum mechanical DFT-based computations. These experiments have revealed that the deprotonation of 1 leads to the stabilization of the complexes formed, which has been confirmed by our computations. In termsof stability, two types of complexes have been described: (i) a less stable complex (approx. 125 kJ molMINUS SIGN 1) with neutral 1 [M(1)2,3,4]2+ and [MCl(1)1,2]+, and (ii) a more stable complex (approx. 220 kJ molMINUS SIGN 1) with depro

Název v anglickém jazyce

Theoretical insight into the stabilization of triazole fungicides via their interactions with dications

Popis výsledku anglicky

The frequent use of pesticides in crop protection leads to their accumulation in soil as well as to the formation of their complexes with ions present in soil. The formation of such complexes can change the mobility of both the pesticides and the ions aswell as their ability to penetrate biological membranes and enter biota. The problem of triazole-fungicide complexation with dications is demonstrated on the case of zinc and cadmium ions (M). Complexation with tebuconazole (1) has been studied using electrospray ionization mass spectrometry and quantum mechanical DFT-based computations. These experiments have revealed that the deprotonation of 1 leads to the stabilization of the complexes formed, which has been confirmed by our computations. In termsof stability, two types of complexes have been described: (i) a less stable complex (approx. 125 kJ molMINUS SIGN 1) with neutral 1 [M(1)2,3,4]2+ and [MCl(1)1,2]+, and (ii) a more stable complex (approx. 220 kJ molMINUS SIGN 1) with depro

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

International Journal of Mass Spectrometry

ISSN

1387-3806

e-ISSN

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Svazek periodika

359

Číslo periodika v rámci svazku

February

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

38-43

Kód UT WoS článku

000332502200006

EID výsledku v databázi Scopus

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