Spectroscopic and SERS investigations of (E)-3-[(3-methoxybenzylidene)amino]rhodanine - Experimental, DFT and MD analyses in solvents
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F24%3A10488022" target="_blank" >RIV/00216208:11160/24:10488022 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=QzfqRhF96x" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=QzfqRhF96x</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jics.2024.101205" target="_blank" >10.1016/j.jics.2024.101205</a>
Alternative languages
Result language
angličtina
Original language name
Spectroscopic and SERS investigations of (E)-3-[(3-methoxybenzylidene)amino]rhodanine - Experimental, DFT and MD analyses in solvents
Original language description
Studying the interfacial characteristics of nanoparticles and adsorption behavior of molecules on silver colloids requires application of surface enhanced Raman scattering (SERS) and density functional theory (DFT). In this research the effects of (E)-3-[(3-methoxybenzylidene)amino]-2-thioxothiazolidin-4-one (MAT) adsorption at various concentrations on silver colloids were investigated. It was shown that the MAT molecule interacted with silver through the oxygen, nitrogen and methyl groups. The computed wavenumbers for the MAT molecule were in agreement with experimental values, proving that DFT approach may be used to assign wavenumbers. It is important to note that when MAT is adsorbed on Ag and MAT is chemisorbed on the metal cluster, the electron density is reallocated and the charge is transferred from molecule to silver atoms. A variation in orientation of MAT molecule with regard to silver colloid changes the nature of adsorption as concentration changes as well. Higher fluctuation during molecular dynamics (MD) simulation gives molecular instability, while smaller fluctuation denotes a biological system that is noticeably stable. Solvent-accessible surface area (SASA) plots showed certain shrinkage for MAT and MAT-Ag6 complexes solvent accessible areas in methanol, while a certain increase of the solvent accessible regions was observed in water for both.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
30104 - Pharmacology and pharmacy
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of the Indian Chemical Society
ISSN
0019-4522
e-ISSN
2667-2847
Volume of the periodical
101
Issue of the periodical within the volume
8
Country of publishing house
IN - INDIA
Number of pages
9
Pages from-to
101205
UT code for WoS article
001257774500001
EID of the result in the Scopus database
2-s2.0-85195217549