Insights into thiram fungicide: A comparative study of solution and solid phases through Raman, DCDR, and SERS measurements and DFT simulations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F23%3A10468364" target="_blank" >RIV/00216208:11320/23:10468364 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=2bsbx.qpQk" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=2bsbx.qpQk</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/jrs.6581" target="_blank" >10.1002/jrs.6581</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Insights into thiram fungicide: A comparative study of solution and solid phases through Raman, DCDR, and SERS measurements and DFT simulations

Popis výsledku v původním jazyce

Thiram, a widely known fungicide, has evinced a negative impact on the environment and human health that led to the banning of its use in plant protection products on all commodities in the European Union. Therefore, there is a need for monitoring possible illicit use, which requires sensitive and accurate detection methods. In this study, the behavior of thiram in different phases was investigated in order to better understand its properties. Raman spectra were obtained from thiram in the solid state as a crystalline powder, dissolved in different solvents, and from dried deposits using the drop coating deposition Raman (DCDR) method. The analyses of acquired Raman spectra revealed evidence of hydrogen bonding between thiram and chloroform in the solution phase. The reliability and sensitivity of DCDR measurements were also highlighted, with high-quality spectra obtained from a dried pattern from droplet at a 40 μM concentration. Moreover, the study identified the most abundant conformer of intact (undegraded) thiram molecule and enabled reliable band assignment and vibrational analysis based on DFT simulations, providing a better understanding of the compound&apos;s properties. The results also suggested that thiram can be coordinated to silver in nanostructured SERS active substrates not only in the degraded form but also in the undegraded form. Overall, this study provides valuable insights into thiram&apos;s behavior and can be helpful in the further development of efficient and effective methods for its detection and analysis.

Název v anglickém jazyce

Insights into thiram fungicide: A comparative study of solution and solid phases through Raman, DCDR, and SERS measurements and DFT simulations

Popis výsledku anglicky

Thiram, a widely known fungicide, has evinced a negative impact on the environment and human health that led to the banning of its use in plant protection products on all commodities in the European Union. Therefore, there is a need for monitoring possible illicit use, which requires sensitive and accurate detection methods. In this study, the behavior of thiram in different phases was investigated in order to better understand its properties. Raman spectra were obtained from thiram in the solid state as a crystalline powder, dissolved in different solvents, and from dried deposits using the drop coating deposition Raman (DCDR) method. The analyses of acquired Raman spectra revealed evidence of hydrogen bonding between thiram and chloroform in the solution phase. The reliability and sensitivity of DCDR measurements were also highlighted, with high-quality spectra obtained from a dried pattern from droplet at a 40 μM concentration. Moreover, the study identified the most abundant conformer of intact (undegraded) thiram molecule and enabled reliable band assignment and vibrational analysis based on DFT simulations, providing a better understanding of the compound&apos;s properties. The results also suggested that thiram can be coordinated to silver in nanostructured SERS active substrates not only in the degraded form but also in the undegraded form. Overall, this study provides valuable insights into thiram&apos;s behavior and can be helpful in the further development of efficient and effective methods for its detection and analysis.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

—

Návaznosti

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

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Journal of Raman Spectroscopy

ISSN

0377-0486

e-ISSN

1097-4555

Svazek periodika

54

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

16

Strana od-do

950-965

Kód UT WoS článku

001039644800001

EID výsledku v databázi Scopus

2-s2.0-85166662401