Spectroscopic and SERS investigations of (E)-3-[(3-methoxybenzylidene)amino]rhodanine - Experimental, DFT and MD analyses in solvents

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Spectroscopic and SERS investigations of (E)-3-[(3-methoxybenzylidene)amino]rhodanine - Experimental, DFT and MD analyses in solvents

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Spectroscopic and SERS investigations of (E)-3-[(3-methoxybenzylidene)amino]rhodanine - Experimental, DFT and MD analyses in solvents

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

30104 - Pharmacology and pharmacy

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Journal of the Indian Chemical Society

ISSN

0019-4522

e-ISSN

2667-2847

Svazek periodika

101

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

IN - Indická republika

Počet stran výsledku

9

Strana od-do

101205

Kód UT WoS článku

001257774500001

EID výsledku v databázi Scopus

2-s2.0-85195217549