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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

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

Project

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Continuities

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

Publication year

2023

Confidentiality

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

Name of the periodical

Journal of Raman Spectroscopy

ISSN

0377-0486

e-ISSN

1097-4555

Volume of the periodical

54

Issue of the periodical within the volume

9

Country of publishing house

GB - UNITED KINGDOM

Number of pages

16

Pages from-to

950-965

UT code for WoS article

001039644800001

EID of the result in the Scopus database

2-s2.0-85166662401